[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

C23H26N8O3 — CID 19709437

IUPAC[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC(Nc2ncc3ncnc(Nc4cccc([N+](=O)[O-])c4)c3n2)CC1)N1CCCC1
InChIInChI=1S/C23H26N8O3/c32-22(30-10-1-2-11-30)15-6-8-16(9-7-15)28-23-24-13-19-20(29-23)21(26-14-25-19)27-17-4-3-5-18(12-17)31(33)34/h3-5,12-16H,1-2,6-11H2,(H,24,28,29)(H,25,26,27)
InChIKeyYLSOTOSANMJSHP-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.66
Rot. Bonds6

About [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 19709437) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID19709437
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC(Nc2ncc3ncnc(Nc4cccc([N+](=O)[O-])c4)c3n2)CC1)N1CCCC1
InChIInChI=1S/C23H26N8O3/c32-22(30-10-1-2-11-30)15-6-8-16(9-7-15)28-23-24-13-19-20(29-23)21(26-14-25-19)27-17-4-3-5-18(12-17)31(33)34/h3-5,12-16H,1-2,6-11H2,(H,24,28,29)(H,25,26,27)
InChIKeyYLSOTOSANMJSHP-UHFFFAOYSA-N
XLogP3.66
TPSA139.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 19709437) is [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is O=C(C1CCC(Nc2ncc3ncnc(Nc4cccc([N+](=O)[O-])c4)c3n2)CC1)N1CCCC1.
What is the InChIKey of [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YLSOTOSANMJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c32-22(30-10-1-2-11-30)15-6-8-16(9-7-15)28-23-24-13-19-20(29-23)21(26-14-25-19)27-17-4-3-5-18(12-17)31(33)34/h3-5,12-16H,1-2,6-11H2,(H,24,28,29)(H,25,26,27).
What are the key properties of [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 462.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 19709437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).