1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one

C18H29N5O2 — CID 95763910

IUPAC1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Nc2cc(N3CCC[C@@H]3CO)ncn2)CC1
InChIInChI=1S/C18H29N5O2/c1-13(2)18(25)22-8-5-14(6-9-22)21-16-10-17(20-12-19-16)23-7-3-4-15(23)11-24/h10,12-15,24H,3-9,11H2,1-2H3,(H,19,20,21)/t15-/m1/s1
InChIKeyOTFPZFGSIHWKPB-OAHLLOKOSA-N
MW347.46 g/mol
LogP1.50
Rot. Bonds5

About 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 95763910) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID95763910
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(Nc2cc(N3CCC[C@@H]3CO)ncn2)CC1
InChIInChI=1S/C18H29N5O2/c1-13(2)18(25)22-8-5-14(6-9-22)21-16-10-17(20-12-19-16)23-7-3-4-15(23)11-24/h10,12-15,24H,3-9,11H2,1-2H3,(H,19,20,21)/t15-/m1/s1
InChIKeyOTFPZFGSIHWKPB-OAHLLOKOSA-N
XLogP1.50
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one (CID 95763910) is 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(Nc2cc(N3CCC[C@@H]3CO)ncn2)CC1.
What is the InChIKey of 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is OTFPZFGSIHWKPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13(2)18(25)22-8-5-14(6-9-22)21-16-10-17(20-12-19-16)23-7-3-4-15(23)11-24/h10,12-15,24H,3-9,11H2,1-2H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 347.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95763910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).