(3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol

C17H24N6O — CID 164631072

IUPAC(3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccnc(NCC3(Cn4ccnc4)CC3)n2)C1
InChIInChI=1S/C17H24N6O/c24-14-2-1-8-23(10-14)15-3-6-19-16(21-15)20-11-17(4-5-17)12-22-9-7-18-13-22/h3,6-7,9,13-14,24H,1-2,4-5,8,10-12H2,(H,19,20,21)/t14-/m0/s1
InChIKeyJFNYATLPUXHNIX-AWEZNQCLSA-N
MW328.42 g/mol
LogP1.53
Rot. Bonds6

About (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol

(3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 164631072) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
PubChem CID164631072
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccnc(NCC3(Cn4ccnc4)CC3)n2)C1
InChIInChI=1S/C17H24N6O/c24-14-2-1-8-23(10-14)15-3-6-19-16(21-15)20-11-17(4-5-17)12-22-9-7-18-13-22/h3,6-7,9,13-14,24H,1-2,4-5,8,10-12H2,(H,19,20,21)/t14-/m0/s1
InChIKeyJFNYATLPUXHNIX-AWEZNQCLSA-N
XLogP1.53
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol (CID 164631072) is (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol is O[C@H]1CCCN(c2ccnc(NCC3(Cn4ccnc4)CC3)n2)C1.
What is the InChIKey of (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is JFNYATLPUXHNIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N6O/c24-14-2-1-8-23(10-14)15-3-6-19-16(21-15)20-11-17(4-5-17)12-22-9-7-18-13-22/h3,6-7,9,13-14,24H,1-2,4-5,8,10-12H2,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol?
(3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 328.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 164631072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).