(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol

C29H35ClF3N7O — CID 67776072

IUPAC(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol
SMILESCC(C)N(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C29H35ClF3N7O/c1-15(2)40(13-17-9-24(25(41)10-17)39-6-5-19-27(34)35-14-36-28(19)39)18-7-16(8-18)3-4-26-37-22-11-20(29(31,32)33)21(30)12-23(22)38-26/h5-6,11-12,14-18,24-25,41H,3-4,7-10,13H2,1-2H3,(H,37,38)(H2,34,35,36)/t16?,17-,18?,24+,25+/m0/s1
InChIKeyBZIIVZINLHBRAH-UTMJIDTCSA-N
MW590.09 g/mol
LogP6.00
Rot. Bonds8

About (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol

(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol (PubChem CID 67776072) has the molecular formula C29H35ClF3N7O and a molecular weight of 590.09 g/mol. Its IUPAC name is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol
PubChem CID67776072
Molecular FormulaC29H35ClF3N7O
Molecular Weight590.09 g/mol
Exact Mass589.25
IUPAC Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol
SMILESCC(C)N(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C29H35ClF3N7O/c1-15(2)40(13-17-9-24(25(41)10-17)39-6-5-19-27(34)35-14-36-28(19)39)18-7-16(8-18)3-4-26-37-22-11-20(29(31,32)33)21(30)12-23(22)38-26/h5-6,11-12,14-18,24-25,41H,3-4,7-10,13H2,1-2H3,(H,37,38)(H2,34,35,36)/t16?,17-,18?,24+,25+/m0/s1
InChIKeyBZIIVZINLHBRAH-UTMJIDTCSA-N
XLogP6.00
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.09
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol (CID 67776072) is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol is CC(C)N(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol?
The InChIKey is BZIIVZINLHBRAH-UTMJIDTCSA-N. The full InChI is InChI=1S/C29H35ClF3N7O/c1-15(2)40(13-17-9-24(25(41)10-17)39-6-5-19-27(34)35-14-36-28(19)39)18-7-16(8-18)3-4-26-37-22-11-20(29(31,32)33)21(30)12-23(22)38-26/h5-6,11-12,14-18,24-25,41H,3-4,7-10,13H2,1-2H3,(H,37,38)(H2,34,35,36)/t16?,17-,18?,24+,25+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol?
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol has a molecular weight of 590.09 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 67776072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).