[1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C17H29N5O2 — CID 171359657

IUPAC[1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCNc1ccnc(N2CC(CO)C(CN3CCC(CO)CC3)C2)n1
InChIInChI=1S/C17H29N5O2/c1-18-16-2-5-19-17(20-16)22-9-14(15(10-22)12-24)8-21-6-3-13(11-23)4-7-21/h2,5,13-15,23-24H,3-4,6-12H2,1H3,(H,18,19,20)
InChIKeyQTQOGWFJJWRGFL-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.27
Rot. Bonds6

About [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 171359657) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID171359657
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name[1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCNc1ccnc(N2CC(CO)C(CN3CCC(CO)CC3)C2)n1
InChIInChI=1S/C17H29N5O2/c1-18-16-2-5-19-17(20-16)22-9-14(15(10-22)12-24)8-21-6-3-13(11-23)4-7-21/h2,5,13-15,23-24H,3-4,6-12H2,1H3,(H,18,19,20)
InChIKeyQTQOGWFJJWRGFL-UHFFFAOYSA-N
XLogP0.27
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 171359657) is [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is CNc1ccnc(N2CC(CO)C(CN3CCC(CO)CC3)C2)n1.
What is the InChIKey of [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is QTQOGWFJJWRGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-18-16-2-5-19-17(20-16)22-9-14(15(10-22)12-24)8-21-6-3-13(11-23)4-7-21/h2,5,13-15,23-24H,3-4,6-12H2,1H3,(H,18,19,20).
What are the key properties of [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 335.45 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(hydroxymethyl)-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 171359657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).