5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol

C25H31N5O3 — CID 156831897

IUPAC5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol
SMILESCc1cccc(-c2ccn(-c3cc(N4CCC5OCC[C@H]54)nc(CCCC(O)CO)n3)n2)c1
InChIInChI=1S/C25H31N5O3/c1-17-4-2-5-18(14-17)20-8-12-30(28-20)25-15-24(29-11-9-22-21(29)10-13-33-22)26-23(27-25)7-3-6-19(32)16-31/h2,4-5,8,12,14-15,19,21-22,31-32H,3,6-7,9-11,13,16H2,1H3/t19?,21-,22?/m1/s1
InChIKeyRUGSKSMNTFNXQB-NJEKYYFSSA-N
MW449.56 g/mol
LogP2.68
Rot. Bonds8

About 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol

5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol (PubChem CID 156831897) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol.

Molecular Properties

Compound Name5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol
PubChem CID156831897
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol
SMILESCc1cccc(-c2ccn(-c3cc(N4CCC5OCC[C@H]54)nc(CCCC(O)CO)n3)n2)c1
InChIInChI=1S/C25H31N5O3/c1-17-4-2-5-18(14-17)20-8-12-30(28-20)25-15-24(29-11-9-22-21(29)10-13-33-22)26-23(27-25)7-3-6-19(32)16-31/h2,4-5,8,12,14-15,19,21-22,31-32H,3,6-7,9-11,13,16H2,1H3/t19?,21-,22?/m1/s1
InChIKeyRUGSKSMNTFNXQB-NJEKYYFSSA-N
XLogP2.68
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10214537, Example 135
CID 132210051
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192142
US10214537, Example 134
CID 130363053
[1-[5-(4-Methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 45488262
(2R)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 121357786
trans-(1S,2S)-2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 121357802
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
CID 121357820
(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 121357821
(1R,2S,3R)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
CID 121357832
US10214537, Example 171
CID 130363539
US10214537, Example 133
CID 132209917
3-(3-{3-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-1-propanol
CID 28097431

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol?
The IUPAC name of 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol (CID 156831897) is 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol.
What is the SMILES notation for 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol?
The canonical SMILES for 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol is Cc1cccc(-c2ccn(-c3cc(N4CCC5OCC[C@H]54)nc(CCCC(O)CO)n3)n2)c1.
What is the InChIKey of 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol?
The InChIKey is RUGSKSMNTFNXQB-NJEKYYFSSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17-4-2-5-18(14-17)20-8-12-30(28-20)25-15-24(29-11-9-22-21(29)10-13-33-22)26-23(27-25)7-3-6-19(32)16-31/h2,4-5,8,12,14-15,19,21-22,31-32H,3,6-7,9-11,13,16H2,1H3/t19?,21-,22?/m1/s1.
What are the key properties of 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol?
5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol has a molecular weight of 449.56 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-2-yl]pentane-1,2-diol is sourced from PubChem (CID 156831897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).