N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C23H31N5O3 — CID 46886218

IUPACN-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOC[C@H](C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C23H31N5O3/c1-16(15-30-2)26-23-25-11-7-21(27-23)28(14-17-5-9-24-10-6-17)22(29)19-3-4-20-18(13-19)8-12-31-20/h3-4,7,11,13,16-17,24H,5-6,8-10,12,14-15H2,1-2H3,(H,25,26,27)/t16-/m0/s1
InChIKeyNBGUZGNZRGJWIS-INIZCTEOSA-N
MW425.53 g/mol
LogP2.50
Rot. Bonds8

About N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886218) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886218
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOC[C@H](C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C23H31N5O3/c1-16(15-30-2)26-23-25-11-7-21(27-23)28(14-17-5-9-24-10-6-17)22(29)19-3-4-20-18(13-19)8-12-31-20/h3-4,7,11,13,16-17,24H,5-6,8-10,12,14-15H2,1-2H3,(H,25,26,27)/t16-/m0/s1
InChIKeyNBGUZGNZRGJWIS-INIZCTEOSA-N
XLogP2.50
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886218) is N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is COC[C@H](C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is NBGUZGNZRGJWIS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-16(15-30-2)26-23-25-11-7-21(27-23)28(14-17-5-9-24-10-6-17)22(29)19-3-4-20-18(13-19)8-12-31-20/h3-4,7,11,13,16-17,24H,5-6,8-10,12,14-15H2,1-2H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).