2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

C24H22N6 — CID 25061100

IUPAC2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(NCc4ccc5cc[nH]c5c4)c3C2)c(C#N)c1
InChIInChI=1S/C24H22N6/c1-16-2-5-23(19(10-16)12-25)30-9-7-21-20(14-30)24(29-15-28-21)27-13-17-3-4-18-6-8-26-22(18)11-17/h2-6,8,10-11,15,26H,7,9,13-14H2,1H3,(H,27,28,29)
InChIKeyBEWVSTIRWSWSRV-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.31
Rot. Bonds4

About 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile

2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (PubChem CID 25061100) has the molecular formula C24H22N6 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
PubChem CID25061100
Molecular FormulaC24H22N6
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(NCc4ccc5cc[nH]c5c4)c3C2)c(C#N)c1
InChIInChI=1S/C24H22N6/c1-16-2-5-23(19(10-16)12-25)30-9-7-21-20(14-30)24(29-15-28-21)27-13-17-3-4-18-6-8-26-22(18)11-17/h2-6,8,10-11,15,26H,7,9,13-14H2,1H3,(H,27,28,29)
InChIKeyBEWVSTIRWSWSRV-UHFFFAOYSA-N
XLogP4.31
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (CID 25061100) is 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is Cc1ccc(N2CCc3ncnc(NCc4ccc5cc[nH]c5c4)c3C2)c(C#N)c1.
What is the InChIKey of 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The InChIKey is BEWVSTIRWSWSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6/c1-16-2-5-23(19(10-16)12-25)30-9-7-21-20(14-30)24(29-15-28-21)27-13-17-3-4-18-6-8-26-22(18)11-17/h2-6,8,10-11,15,26H,7,9,13-14H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile has a molecular weight of 394.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-6-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 25061100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).