7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine

C29H32N6O2 — CID 138748160

IUPAC7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3ccc(NC4CCC4)nc3c1)=C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C29H32N6O2/c1-29(2)36-25-19(15-23(26(25)37-29)35-13-12-21-27(30)31-16-32-28(21)35)9-7-17-6-8-18-10-11-24(34-22(18)14-17)33-20-4-3-5-20/h6,8,10-16,20,23,25-26H,3-5,7,9H2,1-2H3,(H,33,34)(H2,30,31,32)/t23-,25-,26+/m1/s1
InChIKeyDTFWDBYXQNRDPW-ARMFNRFLSA-N
MW496.62 g/mol
LogP5.16
Rot. Bonds6

About 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine

7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine (PubChem CID 138748160) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
PubChem CID138748160
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3ccc(NC4CCC4)nc3c1)=C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C29H32N6O2/c1-29(2)36-25-19(15-23(26(25)37-29)35-13-12-21-27(30)31-16-32-28(21)35)9-7-17-6-8-18-10-11-24(34-22(18)14-17)33-20-4-3-5-20/h6,8,10-16,20,23,25-26H,3-5,7,9H2,1-2H3,(H,33,34)(H2,30,31,32)/t23-,25-,26+/m1/s1
InChIKeyDTFWDBYXQNRDPW-ARMFNRFLSA-N
XLogP5.16
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
CID 164933601
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
CID 138748480
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclobutylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 178088970
(1R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopent-3-ene-1,2-diol
CID 175486945
7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine
CID 155315707
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]ethyl]-N-methylquinolin-2-amine
CID 138748501
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344
7-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-cyclobutylquinolin-2-amine
CID 175381939
7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
CID 138748611
7-[2-[(3aR,6R,6aS)-6-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
CID 138748490
7-N-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methyl]-2-N-[(4-methoxyphenyl)methyl]-7-N-methyl-6,7-dihydroquinoline-2,7-diamine
CID 138748165
7-[(3aR,6R,6aS)-4-[2-[5-(difluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155399524

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?
The IUPAC name of 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine (CID 138748160) is 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?
The canonical SMILES for 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine is CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3ccc(NC4CCC4)nc3c1)=C[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?
The InChIKey is DTFWDBYXQNRDPW-ARMFNRFLSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-29(2)36-25-19(15-23(26(25)37-29)35-13-12-21-27(30)31-16-32-28(21)35)9-7-17-6-8-18-10-11-24(34-22(18)14-17)33-20-4-3-5-20/h6,8,10-16,20,23,25-26H,3-5,7,9H2,1-2H3,(H,33,34)(H2,30,31,32)/t23-,25-,26+/m1/s1.
What are the key properties of 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine?
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine has a molecular weight of 496.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine is sourced from PubChem (CID 138748160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).