3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide

C30H38F3N7O3 — CID 77439617

IUPAC3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide
SMILESCN(CC1CC(n2ccc3c(N)ncnc32)C2OC(C)(C)OC12)C1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2N)C1
InChIInChI=1S/C30H38F3N7O3/c1-29(2)42-25-17(12-23(26(25)43-29)40-9-8-20-27(35)36-15-37-28(20)40)14-39(3)19-10-16(11-19)4-7-24(41)38-22-6-5-18(13-21(22)34)30(31,32)33/h5-6,8-9,13,15-17,19,23,25-26H,4,7,10-12,14,34H2,1-3H3,(H,38,41)(H2,35,36,37)
InChIKeyPBKQTDZPIFVZNG-UHFFFAOYSA-N
MW601.67 g/mol
LogP4.82
Rot. Bonds8

About 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide

3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 77439617) has the molecular formula C30H38F3N7O3 and a molecular weight of 601.67 g/mol. Its IUPAC name is 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide
PubChem CID77439617
Molecular FormulaC30H38F3N7O3
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC Name3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide
SMILESCN(CC1CC(n2ccc3c(N)ncnc32)C2OC(C)(C)OC12)C1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2N)C1
InChIInChI=1S/C30H38F3N7O3/c1-29(2)42-25-17(12-23(26(25)43-29)40-9-8-20-27(35)36-15-37-28(20)40)14-39(3)19-10-16(11-19)4-7-24(41)38-22-6-5-18(13-21(22)34)30(31,32)33/h5-6,8-9,13,15-17,19,23,25-26H,4,7,10-12,14,34H2,1-3H3,(H,38,41)(H2,35,36,37)
InChIKeyPBKQTDZPIFVZNG-UHFFFAOYSA-N
XLogP4.82
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

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
N-(2-amino-5-tert-butylphenyl)-3-[3-[cyclobutylmethyl-[[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]amino]cyclobutyl]propanamide
CID 77353426
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
CID 67963240
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
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol
CID 166720191
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
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
[(3aS,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]methanol
CID 165035307
[(3aS,4R,6S,6aS)-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]methanol
CID 163335506
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
1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 67812900
[(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]-(4-chlorophenyl)methanol
CID 135318307

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide (CID 77439617) is 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide is CN(CC1CC(n2ccc3c(N)ncnc32)C2OC(C)(C)OC12)C1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2N)C1.
What is the InChIKey of 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PBKQTDZPIFVZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O3/c1-29(2)42-25-17(12-23(26(25)43-29)40-9-8-20-27(35)36-15-37-28(20)40)14-39(3)19-10-16(11-19)4-7-24(41)38-22-6-5-18(13-21(22)34)30(31,32)33/h5-6,8-9,13,15-17,19,23,25-26H,4,7,10-12,14,34H2,1-3H3,(H,38,41)(H2,35,36,37).
What are the key properties of 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide?
3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 601.67 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[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-methylamino]cyclobutyl]-N-[2-amino-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 77439617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).