4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C20H23ClN6O — CID 46223013

IUPAC4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C20H23ClN6O/c1-4-5-6-7-13-12-10-11(21)8-9-14(12)27(26-13)19-23-16(22)15-17(25-19)24-18(28)20(15,2)3/h8-10H,4-7H2,1-3H3,(H3,22,23,24,25,28)
InChIKeyDNWSSLVZSMNSBC-UHFFFAOYSA-N
MW398.90 g/mol
LogP4.01
Rot. Bonds5

About 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46223013) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46223013
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C20H23ClN6O/c1-4-5-6-7-13-12-10-11(21)8-9-14(12)27(26-13)19-23-16(22)15-17(25-19)24-18(28)20(15,2)3/h8-10H,4-7H2,1-3H3,(H3,22,23,24,25,28)
InChIKeyDNWSSLVZSMNSBC-UHFFFAOYSA-N
XLogP4.01
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46223013) is 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12.
What is the InChIKey of 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DNWSSLVZSMNSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-4-5-6-7-13-12-10-11(21)8-9-14(12)27(26-13)19-23-16(22)15-17(25-19)24-18(28)20(15,2)3/h8-10H,4-7H2,1-3H3,(H3,22,23,24,25,28).
What are the key properties of 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 398.90 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-chloro-3-pentylindazol-1-yl)-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).