(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol

C17H30N6O — CID 56867760

IUPAC(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESCC(C)Nc1cc(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)ncn1
InChIInChI=1S/C17H30N6O/c1-13(2)20-16-10-17(19-12-18-16)23-5-4-14(15(24)11-23)22-8-6-21(3)7-9-22/h10,12-15,24H,4-9,11H2,1-3H3,(H,18,19,20)/t14-,15-/m1/s1
InChIKeyGPFAYPXNTCGBOH-HUUCEWRRSA-N
MW334.47 g/mol
LogP0.48
Rot. Bonds4

About (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol

(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 56867760) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID56867760
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESCC(C)Nc1cc(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)ncn1
InChIInChI=1S/C17H30N6O/c1-13(2)20-16-10-17(19-12-18-16)23-5-4-14(15(24)11-23)22-8-6-21(3)7-9-22/h10,12-15,24H,4-9,11H2,1-3H3,(H,18,19,20)/t14-,15-/m1/s1
InChIKeyGPFAYPXNTCGBOH-HUUCEWRRSA-N
XLogP0.48
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol (CID 56867760) is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol is CC(C)Nc1cc(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)ncn1.
What is the InChIKey of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is GPFAYPXNTCGBOH-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H30N6O/c1-13(2)20-16-10-17(19-12-18-16)23-5-4-14(15(24)11-23)22-8-6-21(3)7-9-22/h10,12-15,24H,4-9,11H2,1-3H3,(H,18,19,20)/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol?
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 334.47 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 56867760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).