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

C22H30ClFN6O2 — CID 119057326

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOCCNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H30ClFN6O2/c1-14(2)27-21-26-11-16-6-8-30(13-20(16)28-21)22(31)29-19(12-25-7-9-32-3)15-4-5-18(24)17(23)10-15/h4-5,10-11,14,19,25H,6-9,12-13H2,1-3H3,(H,29,31)(H,26,27,28)/t19-/m1/s1
InChIKeyIXOYHOQVSOUCHO-LJQANCHMSA-N
MW464.97 g/mol
LogP3.13
Rot. Bonds9

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 119057326) has the molecular formula C22H30ClFN6O2 and a molecular weight of 464.97 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-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-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID119057326
Molecular FormulaC22H30ClFN6O2
Molecular Weight464.97 g/mol
Exact Mass464.21
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCOCCNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H30ClFN6O2/c1-14(2)27-21-26-11-16-6-8-30(13-20(16)28-21)22(31)29-19(12-25-7-9-32-3)15-4-5-18(24)17(23)10-15/h4-5,10-11,14,19,25H,6-9,12-13H2,1-3H3,(H,29,31)(H,26,27,28)/t19-/m1/s1
InChIKeyIXOYHOQVSOUCHO-LJQANCHMSA-N
XLogP3.13
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)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-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-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-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 119057326) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-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-(2-methoxyethylamino)ethyl]-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-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is COCCNC[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-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is IXOYHOQVSOUCHO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30ClFN6O2/c1-14(2)27-21-26-11-16-6-8-30(13-20(16)28-21)22(31)29-19(12-25-7-9-32-3)15-4-5-18(24)17(23)10-15/h4-5,10-11,14,19,25H,6-9,12-13H2,1-3H3,(H,29,31)(H,26,27,28)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 464.97 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 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-(2-methoxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 119057326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).