N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine

C35H36N6O — CID 59589514

IUPACN,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
SMILESCc1cccc(-c2nc(OCc3ccccc3)cc(-c3cncc(-c4ccc(CN5CCC(N(C)C)C5)cc4)c3)n2)n1
InChIInChI=1S/C35H36N6O/c1-25-8-7-11-32(37-25)35-38-33(19-34(39-35)42-24-27-9-5-4-6-10-27)30-18-29(20-36-21-30)28-14-12-26(13-15-28)22-41-17-16-31(23-41)40(2)3/h4-15,18-21,31H,16-17,22-24H2,1-3H3
InChIKeyXOHPWHMABXYSDL-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.29
Rot. Bonds9

About N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine

N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine (PubChem CID 59589514) has the molecular formula C35H36N6O and a molecular weight of 556.71 g/mol. Its IUPAC name is N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
PubChem CID59589514
Molecular FormulaC35H36N6O
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
SMILESCc1cccc(-c2nc(OCc3ccccc3)cc(-c3cncc(-c4ccc(CN5CCC(N(C)C)C5)cc4)c3)n2)n1
InChIInChI=1S/C35H36N6O/c1-25-8-7-11-32(37-25)35-38-33(19-34(39-35)42-24-27-9-5-4-6-10-27)30-18-29(20-36-21-30)28-14-12-26(13-15-28)22-41-17-16-31(23-41)40(2)3/h4-15,18-21,31H,16-17,22-24H2,1-3H3
InChIKeyXOHPWHMABXYSDL-UHFFFAOYSA-N
XLogP6.29
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine (CID 59589514) is N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine is Cc1cccc(-c2nc(OCc3ccccc3)cc(-c3cncc(-c4ccc(CN5CCC(N(C)C)C5)cc4)c3)n2)n1.
What is the InChIKey of N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is XOHPWHMABXYSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O/c1-25-8-7-11-32(37-25)35-38-33(19-34(39-35)42-24-27-9-5-4-6-10-27)30-18-29(20-36-21-30)28-14-12-26(13-15-28)22-41-17-16-31(23-41)40(2)3/h4-15,18-21,31H,16-17,22-24H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 556.71 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[4-[5-[2-(6-methyl-2-pyridinyl)-6-phenylmethoxypyrimidin-4-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 59589514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).