(3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C26H37N5O — CID 178026071

IUPAC(3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCC(C)c1cnc(NC2CCN(c3ccc(CN4C[C@H]5CC(O)C[C@H]5C4)cc3)CC2)nc1
InChIInChI=1S/C26H37N5O/c1-18(2)22-13-27-26(28-14-22)29-23-7-9-31(10-8-23)24-5-3-19(4-6-24)15-30-16-20-11-25(32)12-21(20)17-30/h3-6,13-14,18,20-21,23,25,32H,7-12,15-17H2,1-2H3,(H,27,28,29)/t20-,21+,25?
InChIKeyZRBGDVBQFSRILI-KEVCNVLYSA-N
MW435.62 g/mol
LogP3.88
Rot. Bonds6

About (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 178026071) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID178026071
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Name(3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCC(C)c1cnc(NC2CCN(c3ccc(CN4C[C@H]5CC(O)C[C@H]5C4)cc3)CC2)nc1
InChIInChI=1S/C26H37N5O/c1-18(2)22-13-27-26(28-14-22)29-23-7-9-31(10-8-23)24-5-3-19(4-6-24)15-30-16-20-11-25(32)12-21(20)17-30/h3-6,13-14,18,20-21,23,25,32H,7-12,15-17H2,1-2H3,(H,27,28,29)/t20-,21+,25?
InChIKeyZRBGDVBQFSRILI-KEVCNVLYSA-N
XLogP3.88
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 178026071) is (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is CC(C)c1cnc(NC2CCN(c3ccc(CN4C[C@H]5CC(O)C[C@H]5C4)cc3)CC2)nc1.
What is the InChIKey of (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is ZRBGDVBQFSRILI-KEVCNVLYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-18(2)22-13-27-26(28-14-22)29-23-7-9-31(10-8-23)24-5-3-19(4-6-24)15-30-16-20-11-25(32)12-21(20)17-30/h3-6,13-14,18,20-21,23,25,32H,7-12,15-17H2,1-2H3,(H,27,28,29)/t20-,21+,25?.
What are the key properties of (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 435.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[[4-[4-[(5-propan-2-ylpyrimidin-2-yl)amino]piperidin-1-yl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 178026071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).