(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

C26H31ClN6O2 — CID 162314311

IUPAC(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
SMILESCl.Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2.ClH/c27-25-19-9-10-32(26(19)30-14-29-25)21-12-18(23(33)24(21)34)6-4-15-3-5-17-7-8-22(31-20(17)11-15)28-13-16-1-2-16;/h3,5,7-11,14,16,18,21,23-24,33-34H,1-2,4,6,12-13H2,(H,28,31)(H2,27,29,30);1H/t18-,21+,23+,24-;/m0./s1
InChIKeyVLWVYGVRSUROPC-FULMEXNQSA-N
MW495.03 g/mol
LogP3.72
Rot. Bonds7

About (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

(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 (PubChem CID 162314311) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162314311
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC Name(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
SMILESCl.Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2.ClH/c27-25-19-9-10-32(26(19)30-14-29-25)21-12-18(23(33)24(21)34)6-4-15-3-5-17-7-8-22(31-20(17)11-15)28-13-16-1-2-16;/h3,5,7-11,14,16,18,21,23-24,33-34H,1-2,4,6,12-13H2,(H,28,31)(H2,27,29,30);1H/t18-,21+,23+,24-;/m0./s1
InChIKeyVLWVYGVRSUROPC-FULMEXNQSA-N
XLogP3.72
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-(2,3-dihydro-1H-cyclopenta[b]quinolin-6-yl)ethyl]cyclopentane-1,2-diol
CID 164951867
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol
CID 165024060
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-cyclopropyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 155362816
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclobutylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 178088970
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylamino)quinolin-7-yl]ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 126638109
(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 126637294
N-[7-[2-[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]acetamide
CID 149312482
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 157343251

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is VLWVYGVRSUROPC-FULMEXNQSA-N. The full InChI is InChI=1S/C26H30N6O2.ClH/c27-25-19-9-10-32(26(19)30-14-29-25)21-12-18(23(33)24(21)34)6-4-15-3-5-17-7-8-22(31-20(17)11-15)28-13-16-1-2-16;/h3,5,7-11,14,16,18,21,23-24,33-34H,1-2,4,6,12-13H2,(H,28,31)(H2,27,29,30);1H/t18-,21+,23+,24-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 495.03 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).