3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C25H29N7O3 — CID 146620255

IUPAC3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCC#Cc1cnc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)cc1NC1CC1
InChIInChI=1S/C25H29N7O3/c1-4-5-17-13-26-22(12-20(17)27-19-7-8-19)29-25(35)31(3)23-9-6-18(21(16-33)28-23)14-32-11-10-30(2)15-24(32)34/h6,9,12-13,16,19H,7-8,10-11,14-15H2,1-3H3,(H2,26,27,29,35)
InChIKeyZORYQPPXEJDKEU-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.18
Rot. Bonds7

About 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620255) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID146620255
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCC#Cc1cnc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)cc1NC1CC1
InChIInChI=1S/C25H29N7O3/c1-4-5-17-13-26-22(12-20(17)27-19-7-8-19)29-25(35)31(3)23-9-6-18(21(16-33)28-23)14-32-11-10-30(2)15-24(32)34/h6,9,12-13,16,19H,7-8,10-11,14-15H2,1-3H3,(H2,26,27,29,35)
InChIKeyZORYQPPXEJDKEU-UHFFFAOYSA-N
XLogP2.18
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(cyclopropylamino)-5-prop-1-ynyl-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

3-[5-cyano-4-(oxetan-3-ylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 146665404
3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 159938875
3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 146620341
3-[4-(2-cyclopropylethyl)-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 157466709
3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 160586438
3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 138633395
N-[5-cyano-4-(cyclopropylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 145406929
3-[5-cyano-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-pyridinyl]-1-methyl-1-[6-methyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea
CID 174180143
4-(cyclopropylamino)-6-[[2-[7-formyl-6-[(4-methyl-2-oxo-1,4-diazepan-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2-oxoethyl]amino]pyridine-3-carbonitrile
CID 145406868
3-[5-cyano-4-[(2R)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-1-[6-formyl-5-[(2-hydroxy-4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 134182154
N-[4-(1-bicyclo[1.1.1]pentanylamino)-5-cyano-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036594
N-[4-(ethylamino)-5-nitro-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 130469918

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620255) is 3-[4-(cyclopropylamino)-5-prop-1-ynyl-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-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CC#Cc1cnc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)cc1NC1CC1.
What is the InChIKey of 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is ZORYQPPXEJDKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-4-5-17-13-26-22(12-20(17)27-19-7-8-19)29-25(35)31(3)23-9-6-18(21(16-33)28-23)14-32-11-10-30(2)15-24(32)34/h6,9,12-13,16,19H,7-8,10-11,14-15H2,1-3H3,(H2,26,27,29,35).
What are the key properties of 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 475.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylamino)-5-prop-1-ynyl-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).