(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

C26H30N6O2 — CID 126638109

IUPAC(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
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2/c1-27-25-19-10-11-32(26(19)29-14-28-25)21-13-17(23(33)24(21)34)5-3-15-2-4-16-6-9-22(30-18-7-8-18)31-20(16)12-15/h2,4,6,9-12,14,17-18,21,23-24,33-34H,3,5,7-8,13H2,1H3,(H,30,31)(H,27,28,29)/t17-,21+,23+,24-/m0/s1
InChIKeySDGMICQZYIIBML-UMWDTMKUSA-N
MW458.57 g/mol
LogP3.51
Rot. Bonds7

About (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

(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 (PubChem CID 126638109) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126638109
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(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
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2/c1-27-25-19-10-11-32(26(19)29-14-28-25)21-13-17(23(33)24(21)34)5-3-15-2-4-16-6-9-22(30-18-7-8-18)31-20(16)12-15/h2,4,6,9-12,14,17-18,21,23-24,33-34H,3,5,7-8,13H2,1H3,(H,30,31)(H,27,28,29)/t17-,21+,23+,24-/m0/s1
InChIKeySDGMICQZYIIBML-UMWDTMKUSA-N
XLogP3.51
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 146602935
(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
(1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 161316940
(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
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
(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
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 154029241
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclobutylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 178088970
N-[7-[2-[(1S,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]-2,2,2-trifluoroacetamide
CID 126637382
N-(cyclopropylmethyl)-7-[2-[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]ethyl]quinolin-2-amine
CID 166776430
(1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 166630828
7-[2-[(3aS,4R,6S)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;molecular hydrogen
CID 145263793

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC4CC4)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is SDGMICQZYIIBML-UMWDTMKUSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-27-25-19-10-11-32(26(19)29-14-28-25)21-13-17(23(33)24(21)34)5-3-15-2-4-16-6-9-22(30-18-7-8-18)31-20(16)12-15/h2,4,6,9-12,14,17-18,21,23-24,33-34H,3,5,7-8,13H2,1H3,(H,30,31)(H,27,28,29)/t17-,21+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.57 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126638109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).