7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H35N5O3 — CID 175360773

IUPAC7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCc1cc(OCC2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)c2c(n1)CCCC2
InChIInChI=1S/C27H35N5O3/c1-4-7-17-13-22(18-8-5-6-9-20(18)31-17)33-14-16-12-21(24-23(16)34-27(2,3)35-24)32-11-10-19-25(28)29-15-30-26(19)32/h10-11,13,15-16,21,23-24H,4-9,12,14H2,1-3H3,(H2,28,29,30)/t16?,21-,23-,24+/m1/s1
InChIKeyJPLVSSGFOGLPOC-DAWHHLFGSA-N
MW477.61 g/mol
LogP4.40
Rot. Bonds6

About 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 175360773) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID175360773
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCc1cc(OCC2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)c2c(n1)CCCC2
InChIInChI=1S/C27H35N5O3/c1-4-7-17-13-22(18-8-5-6-9-20(18)31-17)33-14-16-12-21(24-23(16)34-27(2,3)35-24)32-11-10-19-25(28)29-15-30-26(19)32/h10-11,13,15-16,21,23-24H,4-9,12,14H2,1-3H3,(H2,28,29,30)/t16?,21-,23-,24+/m1/s1
InChIKeyJPLVSSGFOGLPOC-DAWHHLFGSA-N
XLogP4.40
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(5,6,7,8-tetrahydroquinolin-4-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175155949
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-prop-2-enyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134416984
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992
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-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(4-pyridin-2-ylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139449548
7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 130418664
7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine
CID 164710872
8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]butyl]quinolin-3-amine
CID 162490553
7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 140901720
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]quinolin-2-amine
CID 178089050
[(3aS,4R,6R,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]methoxy-tert-butyl-dimethylsilane
CID 140776531
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418941

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 175360773) is 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CCCc1cc(OCC2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)c2c(n1)CCCC2.
What is the InChIKey of 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JPLVSSGFOGLPOC-DAWHHLFGSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-7-17-13-22(18-8-5-6-9-20(18)31-17)33-14-16-12-21(24-23(16)34-27(2,3)35-24)32-11-10-19-25(28)29-15-30-26(19)32/h10-11,13,15-16,21,23-24H,4-9,12,14H2,1-3H3,(H2,28,29,30)/t16?,21-,23-,24+/m1/s1.
What are the key properties of 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 477.61 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175360773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).