2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide

C26H32N6OS — CID 53312314

IUPAC2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide
SMILESCSCc1nccc(N2CCN(c3cc(C(C)C)ccc3NC(=O)c3cccnc3C)CC2)n1
InChIInChI=1S/C26H32N6OS/c1-18(2)20-7-8-22(29-26(33)21-6-5-10-27-19(21)3)23(16-20)31-12-14-32(15-13-31)25-9-11-28-24(30-25)17-34-4/h5-11,16,18H,12-15,17H2,1-4H3,(H,29,33)
InChIKeyCNHRPYIXLRHQSM-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.75
Rot. Bonds7

About 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide

2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide (PubChem CID 53312314) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide
PubChem CID53312314
Molecular FormulaC26H32N6OS
Molecular Weight476.65 g/mol
Exact Mass476.24
IUPAC Name2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide
SMILESCSCc1nccc(N2CCN(c3cc(C(C)C)ccc3NC(=O)c3cccnc3C)CC2)n1
InChIInChI=1S/C26H32N6OS/c1-18(2)20-7-8-22(29-26(33)21-6-5-10-27-19(21)3)23(16-20)31-12-14-32(15-13-31)25-9-11-28-24(30-25)17-34-4/h5-11,16,18H,12-15,17H2,1-4H3,(H,29,33)
InChIKeyCNHRPYIXLRHQSM-UHFFFAOYSA-N
XLogP4.75
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide (CID 53312314) is 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide is CSCc1nccc(N2CCN(c3cc(C(C)C)ccc3NC(=O)c3cccnc3C)CC2)n1.
What is the InChIKey of 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide?
The InChIKey is CNHRPYIXLRHQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-18(2)20-7-8-22(29-26(33)21-6-5-10-27-19(21)3)23(16-20)31-12-14-32(15-13-31)25-9-11-28-24(30-25)17-34-4/h5-11,16,18H,12-15,17H2,1-4H3,(H,29,33).
What are the key properties of 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide?
2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[4-[2-(methylsulfanylmethyl)pyrimidin-4-yl]piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 53312314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).