N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide

C29H25F2N7O2 — CID 11948225

IUPACN-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2CC2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C29H25F2N7O2/c1-16-5-8-18(28(40)34-14-17-6-7-17)13-20(16)25-19-9-10-24(39)38(26-21(30)3-2-4-22(26)31)27(19)37-29(36-25)35-15-23-32-11-12-33-23/h2-5,8-13,17H,6-7,14-15H2,1H3,(H,32,33)(H,34,40)(H,35,36,37)
InChIKeyKCXQAERQSSHDQU-UHFFFAOYSA-N
MW541.56 g/mol
LogP4.51
Rot. Bonds8

About N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide

N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11948225) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
PubChem CID11948225
Molecular FormulaC29H25F2N7O2
Molecular Weight541.56 g/mol
Exact Mass541.20
IUPAC NameN-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2CC2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C29H25F2N7O2/c1-16-5-8-18(28(40)34-14-17-6-7-17)13-20(16)25-19-9-10-24(39)38(26-21(30)3-2-4-22(26)31)27(19)37-29(36-25)35-15-23-32-11-12-33-23/h2-5,8-13,17H,6-7,14-15H2,1H3,(H,32,33)(H,34,40)(H,35,36,37)
InChIKeyKCXQAERQSSHDQU-UHFFFAOYSA-N
XLogP4.51
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11948225) is N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2CC2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is KCXQAERQSSHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c1-16-5-8-18(28(40)34-14-17-6-7-17)13-20(16)25-19-9-10-24(39)38(26-21(30)3-2-4-22(26)31)27(19)37-29(36-25)35-15-23-32-11-12-33-23/h2-5,8-13,17H,6-7,14-15H2,1H3,(H,32,33)(H,34,40)(H,35,36,37).
What are the key properties of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide?
N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 541.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11948225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).