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

C20H25ClFN5O2 — CID 90645268

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFN5O2/c1-12(2)24-19-23-9-14-6-7-27(10-17(14)25-19)20(28)26-18(11-29-3)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,26,28)(H,23,24,25)/t18-/m1/s1
InChIKeyPYCSGIDRFBKWKT-GOSISDBHSA-N
MW421.90 g/mol
LogP3.54
Rot. Bonds6

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645268) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645268
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFN5O2/c1-12(2)24-19-23-9-14-6-7-27(10-17(14)25-19)20(28)26-18(11-29-3)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,26,28)(H,23,24,25)/t18-/m1/s1
InChIKeyPYCSGIDRFBKWKT-GOSISDBHSA-N
XLogP3.54
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-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-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645268) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-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-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is COC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is PYCSGIDRFBKWKT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-12(2)24-19-23-9-14-6-7-27(10-17(14)25-19)20(28)26-18(11-29-3)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,26,28)(H,23,24,25)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 421.90 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).