4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

C23H28N6O5 — CID 155435625

IUPAC4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESCC(=O)N[C@H]1CC[C@H](Oc2nc(-c3cccc(C#N)c3)nc(N)c2C(=O)NOCC(C)(C)O)C1
InChIInChI=1S/C23H28N6O5/c1-13(30)26-16-7-8-17(10-16)34-22-18(21(31)29-33-12-23(2,3)32)19(25)27-20(28-22)15-6-4-5-14(9-15)11-24/h4-6,9,16-17,32H,7-8,10,12H2,1-3H3,(H,26,30)(H,29,31)(H2,25,27,28)/t16-,17-/m0/s1
InChIKeyDVRSSODHQZCCAJ-IRXDYDNUSA-N
MW468.51 g/mol
LogP1.47
Rot. Bonds8

About 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide

4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (PubChem CID 155435625) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
PubChem CID155435625
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
SMILESCC(=O)N[C@H]1CC[C@H](Oc2nc(-c3cccc(C#N)c3)nc(N)c2C(=O)NOCC(C)(C)O)C1
InChIInChI=1S/C23H28N6O5/c1-13(30)26-16-7-8-17(10-16)34-22-18(21(31)29-33-12-23(2,3)32)19(25)27-20(28-22)15-6-4-5-14(9-15)11-24/h4-6,9,16-17,32H,7-8,10,12H2,1-3H3,(H,26,30)(H,29,31)(H2,25,27,28)/t16-,17-/m0/s1
InChIKeyDVRSSODHQZCCAJ-IRXDYDNUSA-N
XLogP1.47
TPSA172.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide (CID 155435625) is 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is CC(=O)N[C@H]1CC[C@H](Oc2nc(-c3cccc(C#N)c3)nc(N)c2C(=O)NOCC(C)(C)O)C1.
What is the InChIKey of 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
The InChIKey is DVRSSODHQZCCAJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-13(30)26-16-7-8-17(10-16)34-22-18(21(31)29-33-12-23(2,3)32)19(25)27-20(28-22)15-6-4-5-14(9-15)11-24/h4-6,9,16-17,32H,7-8,10,12H2,1-3H3,(H,26,30)(H,29,31)(H2,25,27,28)/t16-,17-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide?
4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 155435625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).