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

C23H31N5O3 — CID 46886219

IUPACN-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)(CO)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C23H31N5O3/c1-23(2,15-29)27-22-25-11-7-20(26-22)28(14-16-5-9-24-10-6-16)21(30)18-3-4-19-17(13-18)8-12-31-19/h3-4,7,11,13,16,24,29H,5-6,8-10,12,14-15H2,1-2H3,(H,25,26,27)
InChIKeyWZJXSKVINRWMQK-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.24
Rot. Bonds7

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

N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886219) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886219
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)(CO)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C23H31N5O3/c1-23(2,15-29)27-22-25-11-7-20(26-22)28(14-16-5-9-24-10-6-16)21(30)18-3-4-19-17(13-18)8-12-31-19/h3-4,7,11,13,16,24,29H,5-6,8-10,12,14-15H2,1-2H3,(H,25,26,27)
InChIKeyWZJXSKVINRWMQK-UHFFFAOYSA-N
XLogP2.24
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886219) is N-[2-[(1-hydroxy-2-methylpropan-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-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is CC(C)(CO)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is WZJXSKVINRWMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,15-29)27-22-25-11-7-20(26-22)28(14-16-5-9-24-10-6-16)21(30)18-3-4-19-17(13-18)8-12-31-19/h3-4,7,11,13,16,24,29H,5-6,8-10,12,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[(1-hydroxy-2-methylpropan-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 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).