(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole

C46H45Cl2N13O — CID 157147346

IUPAC(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole
SMILESCc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(CCc4ncccn4)n3)n2)c1.Cc1cccc(-c2ccn[nH]2)c1.Clc1cc(Cl)nc(CCc2ncccn2)n1
InChIInChI=1S/C26H27N7O.C10H8Cl2N4.C10H10N2/c1-18-4-2-5-19(16-18)20-8-14-33(31-20)26-17-25(32-13-9-22-21(32)10-15-34-22)29-24(30-26)7-6-23-27-11-3-12-28-23;11-7-6-8(12)16-10(15-7)3-2-9-13-4-1-5-14-9;1-8-3-2-4-9(7-8)10-5-6-11-12-10/h2-5,8,11-12,14,16-17,21-22H,6-7,9-10,13,15H2,1H3;1,4-6H,2-3H2;2-7H,1H3,(H,11,12)/t21-,22-;;/m1../s1
InChIKeyAKVYODZJWVXEPA-XZHZQXPNSA-N
MW866.86 g/mol
LogP8.32
Rot. Bonds10

About (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole

(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole (PubChem CID 157147346) has the molecular formula C46H45Cl2N13O and a molecular weight of 866.86 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole
PubChem CID157147346
Molecular FormulaC46H45Cl2N13O
Molecular Weight866.86 g/mol
Exact Mass865.32
IUPAC Name(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole
SMILESCc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(CCc4ncccn4)n3)n2)c1.Cc1cccc(-c2ccn[nH]2)c1.Clc1cc(Cl)nc(CCc2ncccn2)n1
InChIInChI=1S/C26H27N7O.C10H8Cl2N4.C10H10N2/c1-18-4-2-5-19(16-18)20-8-14-33(31-20)26-17-25(32-13-9-22-21(32)10-15-34-22)29-24(30-26)7-6-23-27-11-3-12-28-23;11-7-6-8(12)16-10(15-7)3-2-9-13-4-1-5-14-9;1-8-3-2-4-9(7-8)10-5-6-11-12-10/h2-5,8,11-12,14,16-17,21-22H,6-7,9-10,13,15H2,1H3;1,4-6H,2-3H2;2-7H,1H3,(H,11,12)/t21-,22-;;/m1../s1
InChIKeyAKVYODZJWVXEPA-XZHZQXPNSA-N
XLogP8.32
TPSA162.09 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.86
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole with MolForge

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Related Compounds

(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
CID 137536280
(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
CID 142538353
7-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine;4-methyl-N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyrimidin-5-ylpyrazolo[1,5-a]pyridin-5-amine;molecular hydrogen
CID 144018921
N-(5-tert-butyl-1H-pyrazol-3-yl)-6-[3-[[(2R)-4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-2-yl]methyl]phenyl]-2-[3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146659339
(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-[2-(oxolan-2-yl)ethyl]pyrimidin-4-yl]morpholin-3-yl]methanol
CID 157230408
4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-5-[1-(2-methoxyethyl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanol;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol;methane
CID 159754118
3-ethyl-6-(2-ethylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;3-ethyl-6-[2-[4-(3-methoxypyrrolidin-1-yl)phenyl]pyrazol-3-yl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;3-ethyl-6-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine;3-ethyl-1-(oxan-4-yl)-6-(2-propan-2-ylpyrazol-3-yl)pyrazolo[3,4-b]pyridine;3-ethyl-1-(oxan-4-yl)-6-(1H-pyrazol-5-yl)pyrazolo[3,4-b]pyridine
CID 160027725

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole?
The IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole (CID 157147346) is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole.
What is the SMILES notation for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole?
The canonical SMILES for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole is Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(CCc4ncccn4)n3)n2)c1.Cc1cccc(-c2ccn[nH]2)c1.Clc1cc(Cl)nc(CCc2ncccn2)n1.
What is the InChIKey of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole?
The InChIKey is AKVYODZJWVXEPA-XZHZQXPNSA-N. The full InChI is InChI=1S/C26H27N7O.C10H8Cl2N4.C10H10N2/c1-18-4-2-5-19(16-18)20-8-14-33(31-20)26-17-25(32-13-9-22-21(32)10-15-34-22)29-24(30-26)7-6-23-27-11-3-12-28-23;11-7-6-8(12)16-10(15-7)3-2-9-13-4-1-5-14-9;1-8-3-2-4-9(7-8)10-5-6-11-12-10/h2-5,8,11-12,14,16-17,21-22H,6-7,9-10,13,15H2,1H3;1,4-6H,2-3H2;2-7H,1H3,(H,11,12)/t21-,22-;;/m1../s1.
What are the key properties of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole?
(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole has a molecular weight of 866.86 g/mol, XLogP of 8.32, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4,6-dichloro-2-(2-pyrimidin-2-ylethyl)pyrimidine;5-(3-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 157147346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).