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

C21H20ClFN6O2 — CID 161366830

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Cc3cncnc3)nc2C1
InChIInChI=1S/C21H20ClFN6O2/c22-16-6-14(1-2-17(16)23)19(11-30)28-21(31)29-4-3-15-9-26-20(27-18(15)10-29)5-13-7-24-12-25-8-13/h1-2,6-9,12,19,30H,3-5,10-11H2,(H,28,31)/t19-/m1/s1
InChIKeyVPXRZZQTXKOXLX-LJQANCHMSA-N
MW442.88 g/mol
LogP2.45
Rot. Bonds5

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 161366830) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID161366830
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Cc3cncnc3)nc2C1
InChIInChI=1S/C21H20ClFN6O2/c22-16-6-14(1-2-17(16)23)19(11-30)28-21(31)29-4-3-15-9-26-20(27-18(15)10-29)5-13-7-24-12-25-8-13/h1-2,6-9,12,19,30H,3-5,10-11H2,(H,28,31)/t19-/m1/s1
InChIKeyVPXRZZQTXKOXLX-LJQANCHMSA-N
XLogP2.45
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-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-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 161366830) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Cc3cncnc3)nc2C1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VPXRZZQTXKOXLX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c22-16-6-14(1-2-17(16)23)19(11-30)28-21(31)29-4-3-15-9-26-20(27-18(15)10-29)5-13-7-24-12-25-8-13/h1-2,6-9,12,19,30H,3-5,10-11H2,(H,28,31)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(pyrimidin-5-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 161366830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).