4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide

C18H31N7O2 — CID 146112201

IUPAC4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide
SMILESCNc1cc(N2C[C@H](O)C[C@@H]2CNC2CCN(C(=O)N(C)C)CC2)ncn1
InChIInChI=1S/C18H31N7O2/c1-19-16-9-17(22-12-21-16)25-11-15(26)8-14(25)10-20-13-4-6-24(7-5-13)18(27)23(2)3/h9,12-15,20,26H,4-8,10-11H2,1-3H3,(H,19,21,22)/t14-,15-/m1/s1
InChIKeyLGQMCSFITAARAO-HUUCEWRRSA-N
MW377.49 g/mol
LogP0.19
Rot. Bonds5

About 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide

4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 146112201) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID146112201
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide
SMILESCNc1cc(N2C[C@H](O)C[C@@H]2CNC2CCN(C(=O)N(C)C)CC2)ncn1
InChIInChI=1S/C18H31N7O2/c1-19-16-9-17(22-12-21-16)25-11-15(26)8-14(25)10-20-13-4-6-24(7-5-13)18(27)23(2)3/h9,12-15,20,26H,4-8,10-11H2,1-3H3,(H,19,21,22)/t14-,15-/m1/s1
InChIKeyLGQMCSFITAARAO-HUUCEWRRSA-N
XLogP0.19
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide (CID 146112201) is 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide is CNc1cc(N2C[C@H](O)C[C@@H]2CNC2CCN(C(=O)N(C)C)CC2)ncn1.
What is the InChIKey of 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is LGQMCSFITAARAO-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-19-16-9-17(22-12-21-16)25-11-15(26)8-14(25)10-20-13-4-6-24(7-5-13)18(27)23(2)3/h9,12-15,20,26H,4-8,10-11H2,1-3H3,(H,19,21,22)/t14-,15-/m1/s1.
What are the key properties of 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide?
4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4R)-4-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 146112201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).