2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C23H26ClN7O2 — CID 175618890

IUPAC2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1nc2ccc(-c3c[nH]c4nc(N5C6CCC5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1CO
InChIInChI=1S/C23H26ClN7O2/c1-3-30-17(10-32)19-15(28-30)6-5-12(20(19)24)13-9-26-21-18(13)22(33)29(2)23(27-21)31-11-4-7-16(31)14(25)8-11/h5-6,9,11,14,16,26,32H,3-4,7-8,10,25H2,1-2H3/t11?,14-,16?/m1/s1
InChIKeyJPNRNXHXHSMUHF-OFWKBQFLSA-N
MW467.96 g/mol
LogP2.51
Rot. Bonds4

About 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175618890) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175618890
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1nc2ccc(-c3c[nH]c4nc(N5C6CCC5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1CO
InChIInChI=1S/C23H26ClN7O2/c1-3-30-17(10-32)19-15(28-30)6-5-12(20(19)24)13-9-26-21-18(13)22(33)29(2)23(27-21)31-11-4-7-16(31)14(25)8-11/h5-6,9,11,14,16,26,32H,3-4,7-8,10,25H2,1-2H3/t11?,14-,16?/m1/s1
InChIKeyJPNRNXHXHSMUHF-OFWKBQFLSA-N
XLogP2.51
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 175618890) is 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1nc2ccc(-c3c[nH]c4nc(N5C6CCC5[C@H](N)C6)n(C)c(=O)c34)c(Cl)c2c1CO.
What is the InChIKey of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JPNRNXHXHSMUHF-OFWKBQFLSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-3-30-17(10-32)19-15(28-30)6-5-12(20(19)24)13-9-26-21-18(13)22(33)29(2)23(27-21)31-11-4-7-16(31)14(25)8-11/h5-6,9,11,14,16,26,32H,3-4,7-8,10,25H2,1-2H3/t11?,14-,16?/m1/s1.
What are the key properties of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 467.96 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175618890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).