N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C24H33N5O3 — CID 11293575

IUPACN-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCC(COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C24H33N5O3/c1-3-20(16-31-2)27-24-26-12-8-22(28-24)29(15-17-6-10-25-11-7-17)23(30)19-4-5-21-18(14-19)9-13-32-21/h4-5,8,12,14,17,20,25H,3,6-7,9-11,13,15-16H2,1-2H3,(H,26,27,28)
InChIKeySKEURRLOHPAPTR-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.89
Rot. Bonds9

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

N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 11293575) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID11293575
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCC(COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C24H33N5O3/c1-3-20(16-31-2)27-24-26-12-8-22(28-24)29(15-17-6-10-25-11-7-17)23(30)19-4-5-21-18(14-19)9-13-32-21/h4-5,8,12,14,17,20,25H,3,6-7,9-11,13,15-16H2,1-2H3,(H,26,27,28)
InChIKeySKEURRLOHPAPTR-UHFFFAOYSA-N
XLogP2.89
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 11293575) is N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is CCC(COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is SKEURRLOHPAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-3-20(16-31-2)27-24-26-12-8-22(28-24)29(15-17-6-10-25-11-7-17)23(30)19-4-5-21-18(14-19)9-13-32-21/h4-5,8,12,14,17,20,25H,3,6-7,9-11,13,15-16H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 11293575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).