(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

C26H29N5O3 — CID 165024060

IUPAC(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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc4c(nc3c2)COCCC4)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H29N5O3/c27-25-19-7-8-31(26(19)29-14-28-25)22-12-18(23(32)24(22)33)6-4-15-3-5-17-11-16-2-1-9-34-13-21(16)30-20(17)10-15/h3,5,7-8,10-11,14,18,22-24,32-33H,1-2,4,6,9,12-13H2,(H2,27,28,29)/t18-,22+,23+,24-/m0/s1
InChIKeySLKATWHLPSZGGW-QMTRIVCPSA-N
MW459.55 g/mol
LogP2.94
Rot. Bonds4

About (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

(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 (PubChem CID 165024060) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165024060
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc4c(nc3c2)COCCC4)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H29N5O3/c27-25-19-7-8-31(26(19)29-14-28-25)22-12-18(23(32)24(22)33)6-4-15-3-5-17-11-16-2-1-9-34-13-21(16)30-20(17)10-15/h3,5,7-8,10-11,14,18,22-24,32-33H,1-2,4,6,9,12-13H2,(H2,27,28,29)/t18-,22+,23+,24-/m0/s1
InChIKeySLKATWHLPSZGGW-QMTRIVCPSA-N
XLogP2.94
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[(2S)-2-cyclopropyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 155362816
(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-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol;hydrochloride
CID 162314311
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(3S)-3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138682276
7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one
CID 155362304
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2R)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138712553
6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 156783291
(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
(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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]cyclopentane-1,2-diol
CID 139449453
(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-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-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-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol (CID 165024060) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc4c(nc3c2)COCCC4)[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-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol?
The InChIKey is SLKATWHLPSZGGW-QMTRIVCPSA-N. The full InChI is InChI=1S/C26H29N5O3/c27-25-19-7-8-31(26(19)29-14-28-25)22-12-18(23(32)24(22)33)6-4-15-3-5-17-11-16-2-1-9-34-13-21(16)30-20(17)10-15/h3,5,7-8,10-11,14,18,22-24,32-33H,1-2,4,6,9,12-13H2,(H2,27,28,29)/t18-,22+,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-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol?
(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 has a molecular weight of 459.55 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 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-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 165024060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).