3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide

C26H31N5O2 — CID 58702411

IUPAC3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
SMILESCOc1cccc(C(=O)N(CC2CCNCC2)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-19(21-7-4-3-5-8-21)29-26-28-16-13-24(30-26)31(18-20-11-14-27-15-12-20)25(32)22-9-6-10-23(17-22)33-2/h3-10,13,16-17,19-20,27H,11-12,14-15,18H2,1-2H3,(H,28,29,30)/t19-/m0/s1
InChIKeyPSYZDEYLYDQAAR-IBGZPJMESA-N
MW445.57 g/mol
LogP4.30
Rot. Bonds8

About 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide

3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide (PubChem CID 58702411) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
PubChem CID58702411
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
SMILESCOc1cccc(C(=O)N(CC2CCNCC2)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-19(21-7-4-3-5-8-21)29-26-28-16-13-24(30-26)31(18-20-11-14-27-15-12-20)25(32)22-9-6-10-23(17-22)33-2/h3-10,13,16-17,19-20,27H,11-12,14-15,18H2,1-2H3,(H,28,29,30)/t19-/m0/s1
InChIKeyPSYZDEYLYDQAAR-IBGZPJMESA-N
XLogP4.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
The IUPAC name of 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide (CID 58702411) is 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
The canonical SMILES for 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide is COc1cccc(C(=O)N(CC2CCNCC2)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1.
What is the InChIKey of 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
The InChIKey is PSYZDEYLYDQAAR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19(21-7-4-3-5-8-21)29-26-28-16-13-24(30-26)31(18-20-11-14-27-15-12-20)25(32)22-9-6-10-23(17-22)33-2/h3-10,13,16-17,19-20,27H,11-12,14-15,18H2,1-2H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide?
3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide has a molecular weight of 445.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide is sourced from PubChem (CID 58702411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).