2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide

C24H24N6O2 — CID 122685501

IUPAC2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESNCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)OCCC2
InChIInChI=1S/C24H24N6O2/c25-13-16-12-19-17(21(26)31)8-4-10-20(19)30(16)24-28-22(18-9-5-11-32-23(18)29-24)27-14-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,13-14,25H2,(H2,26,31)(H,27,28,29)
InChIKeyDDQZQMCUZGYFKS-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.92
Rot. Bonds6

About 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide

2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide (PubChem CID 122685501) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
PubChem CID122685501
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESNCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)OCCC2
InChIInChI=1S/C24H24N6O2/c25-13-16-12-19-17(21(26)31)8-4-10-20(19)30(16)24-28-22(18-9-5-11-32-23(18)29-24)27-14-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,13-14,25H2,(H2,26,31)(H,27,28,29)
InChIKeyDDQZQMCUZGYFKS-UHFFFAOYSA-N
XLogP2.92
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide (CID 122685501) is 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide is NCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)OCCC2.
What is the InChIKey of 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide?
The InChIKey is DDQZQMCUZGYFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c25-13-16-12-19-17(21(26)31)8-4-10-20(19)30(16)24-28-22(18-9-5-11-32-23(18)29-24)27-14-15-6-2-1-3-7-15/h1-4,6-8,10,12H,5,9,11,13-14,25H2,(H2,26,31)(H,27,28,29).
What are the key properties of 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide?
2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide is sourced from PubChem (CID 122685501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).