(1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol

C24H28N6O3 — CID 166596482

IUPAC(1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
SMILESCNc1ccc2ccc(CC[C@H]3C[C@@H](N4C=CC5C4=NC=N/C5=N\OC)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C24H28N6O3/c1-25-20-8-7-15-5-3-14(11-18(15)28-20)4-6-16-12-19(22(32)21(16)31)30-10-9-17-23(29-33-2)26-13-27-24(17)30/h3,5,7-11,13,16-17,19,21-22,31-32H,4,6,12H2,1-2H3,(H,25,28)/b29-23-/t16-,17?,19+,21+,22-/m0/s1
InChIKeyFCVSOZCDRSGBRT-QUXHTLQESA-N
MW448.53 g/mol
LogP2.17
Rot. Bonds6

About (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (PubChem CID 166596482) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
PubChem CID166596482
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name(1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
SMILESCNc1ccc2ccc(CC[C@H]3C[C@@H](N4C=CC5C4=NC=N/C5=N\OC)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C24H28N6O3/c1-25-20-8-7-15-5-3-14(11-18(15)28-20)4-6-16-12-19(22(32)21(16)31)30-10-9-17-23(29-33-2)26-13-27-24(17)30/h3,5,7-11,13,16-17,19,21-22,31-32H,4,6,12H2,1-2H3,(H,25,28)/b29-23-/t16-,17?,19+,21+,22-/m0/s1
InChIKeyFCVSOZCDRSGBRT-QUXHTLQESA-N
XLogP2.17
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (CID 166596482) is (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol is CNc1ccc2ccc(CC[C@H]3C[C@@H](N4C=CC5C4=NC=N/C5=N\OC)[C@H](O)[C@@H]3O)cc2n1.
What is the InChIKey of (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?
The InChIKey is FCVSOZCDRSGBRT-QUXHTLQESA-N. The full InChI is InChI=1S/C24H28N6O3/c1-25-20-8-7-15-5-3-14(11-18(15)28-20)4-6-16-12-19(22(32)21(16)31)30-10-9-17-23(29-33-2)26-13-27-24(17)30/h3,5,7-11,13,16-17,19,21-22,31-32H,4,6,12H2,1-2H3,(H,25,28)/b29-23-/t16-,17?,19+,21+,22-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol has a molecular weight of 448.53 g/mol, XLogP of 2.17, 6 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-[(4Z)-4-methoxyimino-4aH-pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 166596482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).