N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

C29H38N8O2S — CID 121405213

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC(C)C1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C29H38N8O2S/c1-20(2)29(8-10-36(11-9-29)28(39)37-14-12-35(3)13-15-37)34-27-31-18-22(19-32-27)26(38)33-24-17-21(6-7-23(24)30)25-5-4-16-40-25/h4-7,16-20H,8-15,30H2,1-3H3,(H,33,38)(H,31,32,34)
InChIKeyDVDYMXGIUQSOLD-UHFFFAOYSA-N
MW562.74 g/mol
LogP4.31
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405213) has the molecular formula C29H38N8O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID121405213
Molecular FormulaC29H38N8O2S
Molecular Weight562.74 g/mol
Exact Mass562.28
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC(C)C1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C29H38N8O2S/c1-20(2)29(8-10-36(11-9-29)28(39)37-14-12-35(3)13-15-37)34-27-31-18-22(19-32-27)26(38)33-24-17-21(6-7-23(24)30)25-5-4-16-40-25/h4-7,16-20H,8-15,30H2,1-3H3,(H,33,38)(H,31,32,34)
InChIKeyDVDYMXGIUQSOLD-UHFFFAOYSA-N
XLogP4.31
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405213) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is CC(C)C1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is DVDYMXGIUQSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2S/c1-20(2)29(8-10-36(11-9-29)28(39)37-14-12-35(3)13-15-37)34-27-31-18-22(19-32-27)26(38)33-24-17-21(6-7-23(24)30)25-5-4-16-40-25/h4-7,16-20H,8-15,30H2,1-3H3,(H,33,38)(H,31,32,34).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).