N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide

C27H29N5O2 — CID 58702347

IUPACN-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2cc3ccccc3o2)n1)c1ccccc1
InChIInChI=1S/C27H29N5O2/c1-19(21-7-3-2-4-8-21)30-27-29-16-13-25(31-27)32(18-20-11-14-28-15-12-20)26(33)24-17-22-9-5-6-10-23(22)34-24/h2-10,13,16-17,19-20,28H,11-12,14-15,18H2,1H3,(H,29,30,31)/t19-/m0/s1
InChIKeyQQBMUKJIXABVDS-IBGZPJMESA-N
MW455.56 g/mol
LogP5.04
Rot. Bonds7

About N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide

N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 58702347) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID58702347
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESC[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2cc3ccccc3o2)n1)c1ccccc1
InChIInChI=1S/C27H29N5O2/c1-19(21-7-3-2-4-8-21)30-27-29-16-13-25(31-27)32(18-20-11-14-28-15-12-20)26(33)24-17-22-9-5-6-10-23(22)34-24/h2-10,13,16-17,19-20,28H,11-12,14-15,18H2,1H3,(H,29,30,31)/t19-/m0/s1
InChIKeyQQBMUKJIXABVDS-IBGZPJMESA-N
XLogP5.04
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 58702347) is N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide is C[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2cc3ccccc3o2)n1)c1ccccc1.
What is the InChIKey of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is QQBMUKJIXABVDS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N5O2/c1-19(21-7-3-2-4-8-21)30-27-29-16-13-25(31-27)32(18-20-11-14-28-15-12-20)26(33)24-17-22-9-5-6-10-23(22)34-24/h2-10,13,16-17,19-20,28H,11-12,14-15,18H2,1H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide?
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58702347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).