7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine

C25H27ClN6O3 — CID 170081174

IUPAC7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine
SMILESCNc1ncnc2c1ccn2C1OC(CCc2ccc3cc(Cl)c(N)nc3c2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H27ClN6O3/c1-25(2)34-19-18(7-5-13-4-6-14-11-16(26)21(27)31-17(14)10-13)33-24(20(19)35-25)32-9-8-15-22(28-3)29-12-30-23(15)32/h4,6,8-12,18-20,24H,5,7H2,1-3H3,(H2,27,31)(H,28,29,30)/t18?,19-,20-,24?/m1/s1
InChIKeySAUXMSWNKFIGAE-NCMKUFGYSA-N
MW494.98 g/mol
LogP4.31
Rot. Bonds5

About 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine

7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine (PubChem CID 170081174) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine
PubChem CID170081174
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine
SMILESCNc1ncnc2c1ccn2C1OC(CCc2ccc3cc(Cl)c(N)nc3c2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C25H27ClN6O3/c1-25(2)34-19-18(7-5-13-4-6-14-11-16(26)21(27)31-17(14)10-13)33-24(20(19)35-25)32-9-8-15-22(28-3)29-12-30-23(15)32/h4,6,8-12,18-20,24H,5,7H2,1-3H3,(H2,27,31)(H,28,29,30)/t18?,19-,20-,24?/m1/s1
InChIKeySAUXMSWNKFIGAE-NCMKUFGYSA-N
XLogP4.31
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine with MolForge

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Related Compounds

7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
CID 126637246
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
methyl 7-[2-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]quinoline-2-carboxylate
CID 155315071
7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine;7-bromo-3-chloroquinolin-2-amine
CID 160823830
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 154029241
7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen
CID 145263793
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-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 161099115
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-yloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637637

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine?
The IUPAC name of 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine (CID 170081174) is 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine.
What is the SMILES notation for 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine?
The canonical SMILES for 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine is CNc1ncnc2c1ccn2C1OC(CCc2ccc3cc(Cl)c(N)nc3c2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine?
The InChIKey is SAUXMSWNKFIGAE-NCMKUFGYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-25(2)34-19-18(7-5-13-4-6-14-11-16(26)21(27)31-17(14)10-13)33-24(20(19)35-25)32-9-8-15-22(28-3)29-12-30-23(15)32/h4,6,8-12,18-20,24H,5,7H2,1-3H3,(H2,27,31)(H,28,29,30)/t18?,19-,20-,24?/m1/s1.
What are the key properties of 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine?
7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine has a molecular weight of 494.98 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine is sourced from PubChem (CID 170081174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).