4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C20H21ClFN5O — CID 161327340

IUPAC4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCC(C)CC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H21ClFN5O/c1-11(2)3-6-16(12-4-5-14(21)15(22)9-12)27-20-18-17(25-10-26-20)13(19(23)28)7-8-24-18/h4-5,7-11,16H,3,6H2,1-2H3,(H2,23,28)(H,25,26,27)/t16-/m1/s1
InChIKeyVKYCTZFZHOGDFX-MRXNPFEDSA-N
MW401.87 g/mol
LogP4.51
Rot. Bonds7

About 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 161327340) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID161327340
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCC(C)CC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H21ClFN5O/c1-11(2)3-6-16(12-4-5-14(21)15(22)9-12)27-20-18-17(25-10-26-20)13(19(23)28)7-8-24-18/h4-5,7-11,16H,3,6H2,1-2H3,(H2,23,28)(H,25,26,27)/t16-/m1/s1
InChIKeyVKYCTZFZHOGDFX-MRXNPFEDSA-N
XLogP4.51
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 161327340) is 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is CC(C)CC[C@@H](Nc1ncnc2c(C(N)=O)ccnc12)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is VKYCTZFZHOGDFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-11(2)3-6-16(12-4-5-14(21)15(22)9-12)27-20-18-17(25-10-26-20)13(19(23)28)7-8-24-18/h4-5,7-11,16H,3,6H2,1-2H3,(H2,23,28)(H,25,26,27)/t16-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-chloro-3-fluorophenyl)-4-methylpentyl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 161327340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).