1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide

C28H27N5O2 — CID 155547513

IUPAC1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
SMILESCC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIInChI=1S/C28H27N5O2/c1-3-4-14-29-27(34)21-11-8-12-25-22(21)16-19(2)33(25)28-31-24-13-15-35-18-23(24)26(32-28)30-17-20-9-6-5-7-10-20/h5-12,16H,13-15,17-18H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyNBOTXRNZGDLCSR-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.17
Rot. Bonds6

About 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide

1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide (PubChem CID 155547513) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
PubChem CID155547513
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
SMILESCC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIInChI=1S/C28H27N5O2/c1-3-4-14-29-27(34)21-11-8-12-25-22(21)16-19(2)33(25)28-31-24-13-15-35-18-23(24)26(32-28)30-17-20-9-6-5-7-10-20/h5-12,16H,13-15,17-18H2,1-2H3,(H,29,34)(H,30,31,32)
InChIKeyNBOTXRNZGDLCSR-UHFFFAOYSA-N
XLogP4.17
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide (CID 155547513) is 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide is CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2.
What is the InChIKey of 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide?
The InChIKey is NBOTXRNZGDLCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-4-14-29-27(34)21-11-8-12-25-22(21)16-19(2)33(25)28-31-24-13-15-35-18-23(24)26(32-28)30-17-20-9-6-5-7-10-20/h5-12,16H,13-15,17-18H2,1-2H3,(H,29,34)(H,30,31,32).
What are the key properties of 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide is sourced from PubChem (CID 155547513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).