(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol

C26H30N6O — CID 170295808

IUPAC(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)C[C@H]1O
InChIInChI=1S/C26H30N6O/c27-25-20-9-10-32(26(20)30-15-29-25)22-12-18(13-23(22)33)4-1-16-5-6-19-7-8-24(31-21(19)11-16)28-14-17-2-3-17/h5-11,15,17-18,22-23,33H,1-4,12-14H2,(H,28,31)(H2,27,29,30)/t18-,22+,23+/m0/s1
InChIKeyHDSIEVYSJMBBHK-CDNPAEQRSA-N
MW442.57 g/mol
LogP4.33
Rot. Bonds7

About (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol

(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol (PubChem CID 170295808) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
PubChem CID170295808
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)C[C@H]1O
InChIInChI=1S/C26H30N6O/c27-25-20-9-10-32(26(20)30-15-29-25)22-12-18(13-23(22)33)4-1-16-5-6-19-7-8-24(31-21(19)11-16)28-14-17-2-3-17/h5-11,15,17-18,22-23,33H,1-4,12-14H2,(H,28,31)(H2,27,29,30)/t18-,22+,23+/m0/s1
InChIKeyHDSIEVYSJMBBHK-CDNPAEQRSA-N
XLogP4.33
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol
CID 163759892
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol;hydrochloride
CID 162314311
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclobutylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 178088970
(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 170402952
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
CID 145263806
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 152941769
7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine
CID 155315707
N-(cyclopropylmethyl)-7-[2-[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]ethyl]quinolin-2-amine
CID 166776430
N-(cyclopropylmethyl)-7-[2-[3-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]ethyl]quinolin-2-amine
CID 155175220
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]oxolane-3,4-diol
CID 126637574
(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol
CID 126638626
2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol
CID 167041873

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol (CID 170295808) is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)C[C@H]1O.
What is the InChIKey of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol?
The InChIKey is HDSIEVYSJMBBHK-CDNPAEQRSA-N. The full InChI is InChI=1S/C26H30N6O/c27-25-20-9-10-32(26(20)30-15-29-25)22-12-18(13-23(22)33)4-1-16-5-6-19-7-8-24(31-21(19)11-16)28-14-17-2-3-17/h5-11,15,17-18,22-23,33H,1-4,12-14H2,(H,28,31)(H2,27,29,30)/t18-,22+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol?
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol has a molecular weight of 442.57 g/mol, XLogP of 4.33, 7 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-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol is sourced from PubChem (CID 170295808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).