(3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol

C29H30FN9O3 — CID 163256193

IUPAC(3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn([C@@H]6COC[C@@H]6O)c5)cc34)CC2)nc1
InChIInChI=1S/C29H30FN9O3/c1-29(41,19-2-4-21(30)5-3-19)20-12-31-28(32-13-20)38-8-6-37(7-9-38)27-22-10-23(36-26(22)33-17-34-27)18-11-35-39(14-18)24-15-42-16-25(24)40/h2-5,10-14,17,24-25,40-41H,6-9,15-16H2,1H3,(H,33,34,36)/t24-,25+,29+/m1/s1
InChIKeyUQZLMGQAVZDSQJ-AHPZMPFVSA-N
MW571.62 g/mol
LogP2.27
Rot. Bonds6

About (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol

(3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol (PubChem CID 163256193) has the molecular formula C29H30FN9O3 and a molecular weight of 571.62 g/mol. Its IUPAC name is (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol
PubChem CID163256193
Molecular FormulaC29H30FN9O3
Molecular Weight571.62 g/mol
Exact Mass571.25
IUPAC Name(3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn([C@@H]6COC[C@@H]6O)c5)cc34)CC2)nc1
InChIInChI=1S/C29H30FN9O3/c1-29(41,19-2-4-21(30)5-3-19)20-12-31-28(32-13-20)38-8-6-37(7-9-38)27-22-10-23(36-26(22)33-17-34-27)18-11-35-39(14-18)24-15-42-16-25(24)40/h2-5,10-14,17,24-25,40-41H,6-9,15-16H2,1H3,(H,33,34,36)/t24-,25+,29+/m1/s1
InChIKeyUQZLMGQAVZDSQJ-AHPZMPFVSA-N
XLogP2.27
TPSA141.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol with MolForge

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Related Compounds

Camonsertib
CID 156487652
(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032911
US10829493, Example 18
CID 155190277
US10829493, Example 17
CID 155190297
US10829493, Example 20
CID 155190319
US10829493, Example 19
CID 155190334
1-[2-amino-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
CID 44595130
1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol
CID 57335567
4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 57335844
(S)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 118032867
(R)-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 118032868

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol (CID 163256193) is (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn([C@@H]6COC[C@@H]6O)c5)cc34)CC2)nc1.
What is the InChIKey of (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol?
The InChIKey is UQZLMGQAVZDSQJ-AHPZMPFVSA-N. The full InChI is InChI=1S/C29H30FN9O3/c1-29(41,19-2-4-21(30)5-3-19)20-12-31-28(32-13-20)38-8-6-37(7-9-38)27-22-10-23(36-26(22)33-17-34-27)18-11-35-39(14-18)24-15-42-16-25(24)40/h2-5,10-14,17,24-25,40-41H,6-9,15-16H2,1H3,(H,33,34,36)/t24-,25+,29+/m1/s1.
What are the key properties of (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol?
(3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol has a molecular weight of 571.62 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 163256193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).