[(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol

C18H31N5O — CID 164637595

IUPAC[(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol
SMILESCc1nc(N2CCCC2)nc(NCCN2CCC[C@H](CO)C2)c1C
InChIInChI=1S/C18H31N5O/c1-14-15(2)20-18(23-9-3-4-10-23)21-17(14)19-7-11-22-8-5-6-16(12-22)13-24/h16,24H,3-13H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyFYXUKLVYZHPUKK-INIZCTEOSA-N
MW333.48 g/mol
LogP1.81
Rot. Bonds6

About [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol

[(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol (PubChem CID 164637595) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol
PubChem CID164637595
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name[(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol
SMILESCc1nc(N2CCCC2)nc(NCCN2CCC[C@H](CO)C2)c1C
InChIInChI=1S/C18H31N5O/c1-14-15(2)20-18(23-9-3-4-10-23)21-17(14)19-7-11-22-8-5-6-16(12-22)13-24/h16,24H,3-13H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyFYXUKLVYZHPUKK-INIZCTEOSA-N
XLogP1.81
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol (CID 164637595) is [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol is Cc1nc(N2CCCC2)nc(NCCN2CCC[C@H](CO)C2)c1C.
What is the InChIKey of [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol?
The InChIKey is FYXUKLVYZHPUKK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14-15(2)20-18(23-9-3-4-10-23)21-17(14)19-7-11-22-8-5-6-16(12-22)13-24/h16,24H,3-13H2,1-2H3,(H,19,20,21)/t16-/m0/s1.
What are the key properties of [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol?
[(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol has a molecular weight of 333.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-[(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 164637595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).