N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C29H32F3N9O — CID 146178320

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cnc(Nc5ccnc6[nH]ccc56)nc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N9O/c1-2-39-11-13-40(14-12-39)17-20-3-4-21(15-23(20)29(30,31)32)36-28(42)41-10-7-19-16-35-27(38-25(19)18-41)37-24-6-9-34-26-22(24)5-8-33-26/h3-6,8-9,15-16H,2,7,10-14,17-18H2,1H3,(H,36,42)(H2,33,34,35,37,38)
InChIKeyNKYGPCYFLRHTCM-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.84
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 146178320) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID146178320
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cnc(Nc5ccnc6[nH]ccc56)nc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N9O/c1-2-39-11-13-40(14-12-39)17-20-3-4-21(15-23(20)29(30,31)32)36-28(42)41-10-7-19-16-35-27(38-25(19)18-41)37-24-6-9-34-26-22(24)5-8-33-26/h3-6,8-9,15-16H,2,7,10-14,17-18H2,1H3,(H,36,42)(H2,33,34,35,37,38)
InChIKeyNKYGPCYFLRHTCM-UHFFFAOYSA-N
XLogP4.84
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 146178320) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4cnc(Nc5ccnc6[nH]ccc56)nc4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is NKYGPCYFLRHTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-2-39-11-13-40(14-12-39)17-20-3-4-21(15-23(20)29(30,31)32)36-28(42)41-10-7-19-16-35-27(38-25(19)18-41)37-24-6-9-34-26-22(24)5-8-33-26/h3-6,8-9,15-16H,2,7,10-14,17-18H2,1H3,(H,36,42)(H2,33,34,35,37,38).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146178320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).