N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H26ClFN8O — CID 123836824

IUPACN-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NC(CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN8O/c1-14(2)30-22-28-11-16-6-9-33(13-20(16)31-22)23(34)32-19(12-29-21-26-7-3-8-27-21)15-4-5-18(25)17(24)10-15/h3-5,7-8,10-11,14,19H,6,9,12-13H2,1-2H3,(H,32,34)(H,26,27,29)(H,28,30,31)
InChIKeyBVHMQJNXNFDAHI-UHFFFAOYSA-N
MW484.97 g/mol
LogP3.80
Rot. Bonds7

About N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123836824) has the molecular formula C23H26ClFN8O and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID123836824
Molecular FormulaC23H26ClFN8O
Molecular Weight484.97 g/mol
Exact Mass484.19
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NC(CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN8O/c1-14(2)30-22-28-11-16-6-9-33(13-20(16)31-22)23(34)32-19(12-29-21-26-7-3-8-27-21)15-4-5-18(25)17(24)10-15/h3-5,7-8,10-11,14,19H,6,9,12-13H2,1-2H3,(H,32,34)(H,26,27,29)(H,28,30,31)
InChIKeyBVHMQJNXNFDAHI-UHFFFAOYSA-N
XLogP3.80
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123836824) is N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)NC(CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is BVHMQJNXNFDAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN8O/c1-14(2)30-22-28-11-16-6-9-33(13-20(16)31-22)23(34)32-19(12-29-21-26-7-3-8-27-21)15-4-5-18(25)17(24)10-15/h3-5,7-8,10-11,14,19H,6,9,12-13H2,1-2H3,(H,32,34)(H,26,27,29)(H,28,30,31).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123836824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).