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

C25H27N5O4 — CID 149312482

IUPACN-[7-[2-[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]acetamide
SMILESCOc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC(C)=O)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H27N5O4/c1-14(31)28-21-8-7-16-5-3-15(11-19(16)29-21)4-6-17-12-20(23(33)22(17)32)30-10-9-18-24(30)26-13-27-25(18)34-2/h3,5,7-11,13,17,20,22-23,32-33H,4,6,12H2,1-2H3,(H,28,29,31)/t17-,20+,22+,23-/m0/s1
InChIKeyXYWORCXUADMJMQ-ZECSIRQKSA-N
MW461.52 g/mol
LogP2.86
Rot. Bonds6

About 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

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 (PubChem CID 149312482) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[7-[2-[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]acetamide
PubChem CID149312482
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-[7-[2-[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]acetamide
SMILESCOc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC(C)=O)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H27N5O4/c1-14(31)28-21-8-7-16-5-3-15(11-19(16)29-21)4-6-17-12-20(23(33)22(17)32)30-10-9-18-24(30)26-13-27-25(18)34-2/h3,5,7-11,13,17,20,22-23,32-33H,4,6,12H2,1-2H3,(H,28,29,31)/t17-,20+,22+,23-/m0/s1
InChIKeyXYWORCXUADMJMQ-ZECSIRQKSA-N
XLogP2.86
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
(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-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-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 161316940
(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-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
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 159554250
(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
N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine
CID 170081026
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NC(C)=O)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is XYWORCXUADMJMQ-ZECSIRQKSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-14(31)28-21-8-7-16-5-3-15(11-19(16)29-21)4-6-17-12-20(23(33)22(17)32)30-10-9-18-24(30)26-13-27-25(18)34-2/h3,5,7-11,13,17,20,22-23,32-33H,4,6,12H2,1-2H3,(H,28,29,31)/t17-,20+,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149312482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).