(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

C26H30N6O2 — CID 126638123

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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2/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)/t18-,21+,23+,24-/m0/s1
InChIKeyHUEIOZOSEXCRNL-DAQNBYSMSA-N
MW458.57 g/mol
LogP3.30
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

(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 (PubChem CID 126638123) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 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.

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
PubChem CID126638123
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC4CC4)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H30N6O2/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)/t18-,21+,23+,24-/m0/s1
InChIKeyHUEIOZOSEXCRNL-DAQNBYSMSA-N
XLogP3.30
TPSA122.11 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 ≤ 53.30
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 with MolForge

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Related Compounds

Onametostat
CID 126637809
Prmt5-IN-15
CID 155899161
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118453722
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2-aminoquinolin-7-yl)ethyl]cyclopentane-1,2-diol
CID 126638557
(1S,2R,3S,5R)-3-[4-(6-amino-2-pyridinyl)butyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 134416650
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 134416983
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 139449442
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 139449552
(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346262
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346302
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346395
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156503431

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?
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 (CID 126638123) 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.
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?
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 is 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?
The InChIKey is HUEIOZOSEXCRNL-DAQNBYSMSA-N. The full InChI is InChI=1S/C26H30N6O2/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)/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?
(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 has a molecular weight of 458.57 g/mol, XLogP of 3.30, 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 is sourced from PubChem (CID 126638123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).