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

C23H27N5O4 — CID 58702407

IUPACN-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C1OCCC1Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C23H27N5O4/c29-21(17-1-2-19-16(13-17)6-11-31-19)28(14-15-3-8-24-9-4-15)20-5-10-25-23(27-20)26-18-7-12-32-22(18)30/h1-2,5,10,13,15,18,24H,3-4,6-9,11-12,14H2,(H,25,26,27)
InChIKeyBXQFEJWZQVRFID-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.79
Rot. Bonds6

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

N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 58702407) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID58702407
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C1OCCC1Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C23H27N5O4/c29-21(17-1-2-19-16(13-17)6-11-31-19)28(14-15-3-8-24-9-4-15)20-5-10-25-23(27-20)26-18-7-12-32-22(18)30/h1-2,5,10,13,15,18,24H,3-4,6-9,11-12,14H2,(H,25,26,27)
InChIKeyBXQFEJWZQVRFID-UHFFFAOYSA-N
XLogP1.79
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610
N-ethyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 79698342
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
CID 58702701
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702607
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702184
N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702244
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide
CID 58702590
N-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
N-ethyl-N-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]naphthalene-2-carboxamide
CID 11302904

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 58702407) is N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is O=C1OCCC1Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is BXQFEJWZQVRFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-21(17-1-2-19-16(13-17)6-11-31-19)28(14-15-3-8-24-9-4-15)20-5-10-25-23(27-20)26-18-7-12-32-22(18)30/h1-2,5,10,13,15,18,24H,3-4,6-9,11-12,14H2,(H,25,26,27).
What are the key properties of N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58702407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).