2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

C21H25N7O2 — CID 44539884

IUPAC2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN4C(=O)CC[C@@H]4C3)cc2)nc1NC1CC1
InChIInChI=1S/C21H25N7O2/c22-19(30)17-11-23-21(26-20(17)24-13-1-2-13)25-14-3-5-15(6-4-14)27-9-10-28-16(12-27)7-8-18(28)29/h3-6,11,13,16H,1-2,7-10,12H2,(H2,22,30)(H2,23,24,25,26)/t16-/m1/s1
InChIKeyFKDIINSHAHCGLJ-MRXNPFEDSA-N
MW407.48 g/mol
LogP1.70
Rot. Bonds6

About 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (PubChem CID 44539884) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID44539884
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN4C(=O)CC[C@@H]4C3)cc2)nc1NC1CC1
InChIInChI=1S/C21H25N7O2/c22-19(30)17-11-23-21(26-20(17)24-13-1-2-13)25-14-3-5-15(6-4-14)27-9-10-28-16(12-27)7-8-18(28)29/h3-6,11,13,16H,1-2,7-10,12H2,(H2,22,30)(H2,23,24,25,26)/t16-/m1/s1
InChIKeyFKDIINSHAHCGLJ-MRXNPFEDSA-N
XLogP1.70
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (CID 44539884) is 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCN4C(=O)CC[C@@H]4C3)cc2)nc1NC1CC1.
What is the InChIKey of 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The InChIKey is FKDIINSHAHCGLJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N7O2/c22-19(30)17-11-23-21(26-20(17)24-13-1-2-13)25-14-3-5-15(6-4-14)27-9-10-28-16(12-27)7-8-18(28)29/h3-6,11,13,16H,1-2,7-10,12H2,(H2,22,30)(H2,23,24,25,26)/t16-/m1/s1.
What are the key properties of 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44539884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).