N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide

C30H31FN8O — CID 154640541

IUPACN-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CC[C@H](N(C)C)C3)c(F)c2)cc1C#Cc1cnc(Nc2cn[nH]c2)nc1
InChIInChI=1S/C30H31FN8O/c1-20-4-6-23(12-22(20)7-5-21-14-32-30(33-15-21)37-26-16-34-35-17-26)29(40)36-25-9-8-24(28(31)13-25)18-39-11-10-27(19-39)38(2)3/h4,6,8-9,12-17,27H,10-11,18-19H2,1-3H3,(H,34,35)(H,36,40)(H,32,33,37)/t27-/m0/s1
InChIKeyLJXHWEQGHUSMCM-MHZLTWQESA-N
MW538.63 g/mol
LogP4.18
Rot. Bonds7

About N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide

N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide (PubChem CID 154640541) has the molecular formula C30H31FN8O and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide
PubChem CID154640541
Molecular FormulaC30H31FN8O
Molecular Weight538.63 g/mol
Exact Mass538.26
IUPAC NameN-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CC[C@H](N(C)C)C3)c(F)c2)cc1C#Cc1cnc(Nc2cn[nH]c2)nc1
InChIInChI=1S/C30H31FN8O/c1-20-4-6-23(12-22(20)7-5-21-14-32-30(33-15-21)37-26-16-34-35-17-26)29(40)36-25-9-8-24(28(31)13-25)18-39-11-10-27(19-39)38(2)3/h4,6,8-9,12-17,27H,10-11,18-19H2,1-3H3,(H,34,35)(H,36,40)(H,32,33,37)/t27-/m0/s1
InChIKeyLJXHWEQGHUSMCM-MHZLTWQESA-N
XLogP4.18
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The IUPAC name of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide (CID 154640541) is N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide.
What is the SMILES notation for N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The canonical SMILES for N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CC[C@H](N(C)C)C3)c(F)c2)cc1C#Cc1cnc(Nc2cn[nH]c2)nc1.
What is the InChIKey of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
The InChIKey is LJXHWEQGHUSMCM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31FN8O/c1-20-4-6-23(12-22(20)7-5-21-14-32-30(33-15-21)37-26-16-34-35-17-26)29(40)36-25-9-8-24(28(31)13-25)18-39-11-10-27(19-39)38(2)3/h4,6,8-9,12-17,27H,10-11,18-19H2,1-3H3,(H,34,35)(H,36,40)(H,32,33,37)/t27-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide?
N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide has a molecular weight of 538.63 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-4-methyl-3-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethynyl]benzamide is sourced from PubChem (CID 154640541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).