3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C57H66N12O6 — CID 157466707

IUPAC3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C29H34N6O3.C28H32N6O3/c1-33-13-14-35(28(37)18-33)17-24-11-12-27(31-25(24)19-36)34(2)29(38)32-26-15-22(9-7-20-3-4-20)23(16-30-26)10-8-21-5-6-21;1-32-11-12-34(27(36)17-32)16-22-9-10-26(30-24(22)18-35)33(2)28(37)31-25-14-23(13-20-5-6-20)21(15-29-25)8-7-19-3-4-19/h11-12,15-16,19-21H,3-7,9,13-14,17-18H2,1-2H3,(H,30,32,38);9-10,14-15,18-20H,3-6,11-13,16-17H2,1-2H3,(H,29,31,37)
InChIKeyBUOIDUJWRUKKRI-UHFFFAOYSA-N
MW1015.23 g/mol
LogP6.28
Rot. Bonds15

About 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 157466707) has the molecular formula C57H66N12O6 and a molecular weight of 1015.23 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID157466707
Molecular FormulaC57H66N12O6
Molecular Weight1015.23 g/mol
Exact Mass1014.52
IUPAC Name3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C29H34N6O3.C28H32N6O3/c1-33-13-14-35(28(37)18-33)17-24-11-12-27(31-25(24)19-36)34(2)29(38)32-26-15-22(9-7-20-3-4-20)23(16-30-26)10-8-21-5-6-21;1-32-11-12-34(27(36)17-32)16-22-9-10-26(30-24(22)18-35)33(2)28(37)31-25-14-23(13-20-5-6-20)21(15-29-25)8-7-19-3-4-19/h11-12,15-16,19-21H,3-7,9,13-14,17-18H2,1-2H3,(H,30,32,38);9-10,14-15,18-20H,3-6,11-13,16-17H2,1-2H3,(H,29,31,37)
InChIKeyBUOIDUJWRUKKRI-UHFFFAOYSA-N
XLogP6.28
TPSA197.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.23
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea with MolForge

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Launch Full Analysis

Related Compounds

7-formyl-N-[4-(2-methylpropylamino)-5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 166625952
N-[4-(cyclopropylamino)-5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 166630572
[5-[3-[2-(6-Amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 58235214
[5-[3-[2-(6-Amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 58235248
[5-[3-[2-(6-Amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 58235258
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-(3-methoxypropyl)-N-methylpyridine-2-carboxamide
CID 58235317
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[3-(dimethylamino)propyl]-N-methylpyridine-2-carboxamide
CID 58235326
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 119099029
(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-(6-pyridin-3-ylpyrimidin-4-yl)piperidine-3-carboxamide;trihydrochloride
CID 172453362
(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-(6-phenyl-2-pyridinyl)piperidine-3-carboxamide
CID 172461268
US12319655, Example 433
CID 168929262
US12319655, Example 454
CID 168929489

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 157466707) is 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CC4)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is BUOIDUJWRUKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3.C28H32N6O3/c1-33-13-14-35(28(37)18-33)17-24-11-12-27(31-25(24)19-36)34(2)29(38)32-26-15-22(9-7-20-3-4-20)23(16-30-26)10-8-21-5-6-21;1-32-11-12-34(27(36)17-32)16-22-9-10-26(30-24(22)18-35)33(2)28(37)31-25-14-23(13-20-5-6-20)21(15-29-25)8-7-19-3-4-19/h11-12,15-16,19-21H,3-7,9,13-14,17-18H2,1-2H3,(H,30,32,38);9-10,14-15,18-20H,3-6,11-13,16-17H2,1-2H3,(H,29,31,37).
What are the key properties of 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 1015.23 g/mol, XLogP of 6.28, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 157466707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).