N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide

C39H44N9OP — CID 170210948

IUPACN-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide
SMILESCc1cc(P)c(C(=O)N(C)c2cc(CN3CCC(N(C)C)C3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
InChIInChI=1S/C39H44N9OP/c1-26-15-36(50)34(18-28(26)10-11-31-21-41-37-35(9-8-13-48(31)37)43-30-20-42-45(6)23-30)38(49)46(7)33-17-27(16-29(19-33)39(2,3)25-40)22-47-14-12-32(24-47)44(4)5/h8-9,13,15-21,23,32,43H,12,14,22,24,50H2,1-7H3
InChIKeyBVXBGXBBDUDBPR-UHFFFAOYSA-N
MW685.82 g/mol
LogP5.23
Rot. Bonds8

About N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide

N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide (PubChem CID 170210948) has the molecular formula C39H44N9OP and a molecular weight of 685.82 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide
PubChem CID170210948
Molecular FormulaC39H44N9OP
Molecular Weight685.82 g/mol
Exact Mass685.34
IUPAC NameN-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide
SMILESCc1cc(P)c(C(=O)N(C)c2cc(CN3CCC(N(C)C)C3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
InChIInChI=1S/C39H44N9OP/c1-26-15-36(50)34(18-28(26)10-11-31-21-41-37-35(9-8-13-48(31)37)43-30-20-42-45(6)23-30)38(49)46(7)33-17-27(16-29(19-33)39(2,3)25-40)22-47-14-12-32(24-47)44(4)5/h8-9,13,15-21,23,32,43H,12,14,22,24,50H2,1-7H3
InChIKeyBVXBGXBBDUDBPR-UHFFFAOYSA-N
XLogP5.23
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide?
The IUPAC name of N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide (CID 170210948) is N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide.
What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide?
The canonical SMILES for N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide is Cc1cc(P)c(C(=O)N(C)c2cc(CN3CCC(N(C)C)C3)cc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.
What is the InChIKey of N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide?
The InChIKey is BVXBGXBBDUDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N9OP/c1-26-15-36(50)34(18-28(26)10-11-31-21-41-37-35(9-8-13-48(31)37)43-30-20-42-45(6)23-30)38(49)46(7)33-17-27(16-29(19-33)39(2,3)25-40)22-47-14-12-32(24-47)44(4)5/h8-9,13,15-21,23,32,43H,12,14,22,24,50H2,1-7H3.
What are the key properties of N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide?
N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide has a molecular weight of 685.82 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-yl)-5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N,4-dimethyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-2-phosphanylbenzamide is sourced from PubChem (CID 170210948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).