N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide

C32H36N12O4S — CID 164926308

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
SMILESCc1oc(CCCn2ccc3c(Nc4cn[nH]c4C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ncnc32)cc1S(=O)(=O)n1cncn1
InChIInChI=1S/C32H36N12O4S/c1-22-28(49(46,47)44-21-33-19-37-44)16-25(48-22)4-3-10-43-11-9-26-30(34-20-35-31(26)43)39-27-17-36-40-29(27)32(45)38-24-7-5-23(6-8-24)18-42-14-12-41(2)13-15-42/h5-9,11,16-17,19-21H,3-4,10,12-15,18H2,1-2H3,(H,36,40)(H,38,45)(H,34,35,39)
InChIKeyHFLBDBUUPVFOOC-UHFFFAOYSA-N
MW684.79 g/mol
LogP3.26
Rot. Bonds12

About N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 164926308) has the molecular formula C32H36N12O4S and a molecular weight of 684.79 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
PubChem CID164926308
Molecular FormulaC32H36N12O4S
Molecular Weight684.79 g/mol
Exact Mass684.27
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
SMILESCc1oc(CCCn2ccc3c(Nc4cn[nH]c4C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ncnc32)cc1S(=O)(=O)n1cncn1
InChIInChI=1S/C32H36N12O4S/c1-22-28(49(46,47)44-21-33-19-37-44)16-25(48-22)4-3-10-43-11-9-26-30(34-20-35-31(26)43)39-27-17-36-40-29(27)32(45)38-24-7-5-23(6-8-24)18-42-14-12-41(2)13-15-42/h5-9,11,16-17,19-21H,3-4,10,12-15,18H2,1-2H3,(H,36,40)(H,38,45)(H,34,35,39)
InChIKeyHFLBDBUUPVFOOC-UHFFFAOYSA-N
XLogP3.26
TPSA184.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 164926321
4-(furo[3,2-c]pyridin-4-ylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 118570936
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(pyrazolo[1,5-a]pyrimidin-7-ylamino)-1H-pyrazole-5-carboxamide
CID 155812314
4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 53379913
4-[(2-methylthieno[3,2-c]pyridin-3-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 172681843
4-(3-fluoroanilino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11410776
[4-[[5-(phenylcarbamoyl)-1H-pyrazol-4-yl]amino]pyrimidin-5-yl]boronic acid
CID 164926330
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]acetamide
CID 176939083
4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 141493476
5-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-carboxamide
CID 108765983
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-purin-6-amine
CID 108777633

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide (CID 164926308) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide is Cc1oc(CCCn2ccc3c(Nc4cn[nH]c4C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ncnc32)cc1S(=O)(=O)n1cncn1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is HFLBDBUUPVFOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N12O4S/c1-22-28(49(46,47)44-21-33-19-37-44)16-25(48-22)4-3-10-43-11-9-26-30(34-20-35-31(26)43)39-27-17-36-40-29(27)32(45)38-24-7-5-23(6-8-24)18-42-14-12-41(2)13-15-42/h5-9,11,16-17,19-21H,3-4,10,12-15,18H2,1-2H3,(H,36,40)(H,38,45)(H,34,35,39).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 684.79 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-methyl-4-(1,2,4-triazol-1-ylsulfonyl)furan-2-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 164926308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).