1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

C17H26N4O2 — CID 72878549

IUPAC1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESC[C@@H]1CN(c2cc(N3CCC(O)CC3)ncn2)C[C@@]1(O)C1CC1
InChIInChI=1S/C17H26N4O2/c1-12-9-21(10-17(12,23)13-2-3-13)16-8-15(18-11-19-16)20-6-4-14(22)5-7-20/h8,11-14,22-23H,2-7,9-10H2,1H3/t12-,17+/m1/s1
InChIKeyNQCHAQKIBVZVCW-PXAZEXFGSA-N
MW318.42 g/mol
LogP1.03
Rot. Bonds3

About 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 72878549) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID72878549
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESC[C@@H]1CN(c2cc(N3CCC(O)CC3)ncn2)C[C@@]1(O)C1CC1
InChIInChI=1S/C17H26N4O2/c1-12-9-21(10-17(12,23)13-2-3-13)16-8-15(18-11-19-16)20-6-4-14(22)5-7-20/h8,11-14,22-23H,2-7,9-10H2,1H3/t12-,17+/m1/s1
InChIKeyNQCHAQKIBVZVCW-PXAZEXFGSA-N
XLogP1.03
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (CID 72878549) is 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is C[C@@H]1CN(c2cc(N3CCC(O)CC3)ncn2)C[C@@]1(O)C1CC1.
What is the InChIKey of 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is NQCHAQKIBVZVCW-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-9-21(10-17(12,23)13-2-3-13)16-8-15(18-11-19-16)20-6-4-14(22)5-7-20/h8,11-14,22-23H,2-7,9-10H2,1H3/t12-,17+/m1/s1.
What are the key properties of 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 318.42 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 72878549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).