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

C22H27N5O2 — CID 46886220

IUPACN-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CC2)n1
InChIInChI=1S/C22H27N5O2/c28-21(17-1-4-19-16(13-17)8-12-29-19)27(14-15-5-9-23-10-6-15)20-7-11-24-22(26-20)25-18-2-3-18/h1,4,7,11,13,15,18,23H,2-3,5-6,8-10,12,14H2,(H,24,25,26)
InChIKeyKBIJPXHSPUYSMW-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.63
Rot. Bonds6

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

N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886220) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886220
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CC2)n1
InChIInChI=1S/C22H27N5O2/c28-21(17-1-4-19-16(13-17)8-12-29-19)27(14-15-5-9-23-10-6-15)20-7-11-24-22(26-20)25-18-2-3-18/h1,4,7,11,13,15,18,23H,2-3,5-6,8-10,12,14H2,(H,24,25,26)
InChIKeyKBIJPXHSPUYSMW-UHFFFAOYSA-N
XLogP2.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886220) is N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CC2)n1.
What is the InChIKey of N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is KBIJPXHSPUYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-21(17-1-4-19-16(13-17)8-12-29-19)27(14-15-5-9-23-10-6-15)20-7-11-24-22(26-20)25-18-2-3-18/h1,4,7,11,13,15,18,23H,2-3,5-6,8-10,12,14H2,(H,24,25,26).
What are the key properties of N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).