7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H33N5O3 — CID 176778173

IUPAC7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1cn([C@@H]2C[C@H](CN)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3)c12
InChIInChI=1S/C25H33N5O3/c1-5-16-13-30(19-10-17(11-26)21-22(19)33-25(2,3)32-21)24-20(16)23(28-14-29-24)27-12-15-6-8-18(31-4)9-7-15/h6-9,13-14,17,19,21-22H,5,10-12,26H2,1-4H3,(H,27,28,29)/t17-,19-,21-,22+/m1/s1
InChIKeyXRPQGMUQPOOIKA-IYERYRBDSA-N
MW451.57 g/mol
LogP3.65
Rot. Bonds7

About 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 176778173) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID176778173
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCc1cn([C@@H]2C[C@H](CN)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3)c12
InChIInChI=1S/C25H33N5O3/c1-5-16-13-30(19-10-17(11-26)21-22(19)33-25(2,3)32-21)24-20(16)23(28-14-29-24)27-12-15-6-8-18(31-4)9-7-15/h6-9,13-14,17,19,21-22H,5,10-12,26H2,1-4H3,(H,27,28,29)/t17-,19-,21-,22+/m1/s1
InChIKeyXRPQGMUQPOOIKA-IYERYRBDSA-N
XLogP3.65
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
CID 163256871
7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 67816524
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[2-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate
CID 167461768
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]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
CID 158940203
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]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
CID 158753268
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]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
CID 158606974
CID 163256906
CID 163256906
S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 153301888
3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
CID 67774336
7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155667976

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 176778173) is 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCc1cn([C@@H]2C[C@H](CN)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(NCc3ccc(OC)cc3)c12.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XRPQGMUQPOOIKA-IYERYRBDSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-5-16-13-30(19-10-17(11-26)21-22(19)33-25(2,3)32-21)24-20(16)23(28-14-29-24)27-12-15-6-8-18(31-4)9-7-15/h6-9,13-14,17,19,21-22H,5,10-12,26H2,1-4H3,(H,27,28,29)/t17-,19-,21-,22+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 451.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 176778173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).