(3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol

C27H30N6O — CID 44528300

IUPAC(3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
SMILESCn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NC3CCCC3)nc21
InChIInChI=1S/C27H30N6O/c1-33-26-23(16-29-27(31-26)30-20-7-2-3-8-20)25(32-33)19-6-4-5-17(13-19)15-28-24-12-10-18-9-11-21(34)14-22(18)24/h4-6,9,11,13-14,16,20,24,28,34H,2-3,7-8,10,12,15H2,1H3,(H,29,30,31)/t24-/m1/s1
InChIKeyAIYBCPFPGOKECJ-XMMPIXPASA-N
MW454.58 g/mol
LogP4.87
Rot. Bonds6

About (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol

(3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol (PubChem CID 44528300) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name(3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
PubChem CID44528300
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol
SMILESCn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NC3CCCC3)nc21
InChIInChI=1S/C27H30N6O/c1-33-26-23(16-29-27(31-26)30-20-7-2-3-8-20)25(32-33)19-6-4-5-17(13-19)15-28-24-12-10-18-9-11-21(34)14-22(18)24/h4-6,9,11,13-14,16,20,24,28,34H,2-3,7-8,10,12,15H2,1H3,(H,29,30,31)/t24-/m1/s1
InChIKeyAIYBCPFPGOKECJ-XMMPIXPASA-N
XLogP4.87
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol (CID 44528300) is (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol is Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NC3CCCC3)nc21.
What is the InChIKey of (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is AIYBCPFPGOKECJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N6O/c1-33-26-23(16-29-27(31-26)30-20-7-2-3-8-20)25(32-33)19-6-4-5-17(13-19)15-28-24-12-10-18-9-11-21(34)14-22(18)24/h4-6,9,11,13-14,16,20,24,28,34H,2-3,7-8,10,12,15H2,1H3,(H,29,30,31)/t24-/m1/s1.
What are the key properties of (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol?
(3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 454.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[6-(cyclopentylamino)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 44528300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).