4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

C27H31N5O2 — CID 59160040

IUPAC4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C27H31N5O2/c28-13-17-1-3-21(4-2-17)26(34)32-6-5-22-23(15-32)30-16-31-25(22)29-14-24(33)27-10-18-7-19(11-27)9-20(8-18)12-27/h1-4,16,18-20,24,33H,5-12,14-15H2,(H,29,30,31)
InChIKeyDRTTVHQKSOVYOW-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.54
Rot. Bonds5

About 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile

4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile (PubChem CID 59160040) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
PubChem CID59160040
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C27H31N5O2/c28-13-17-1-3-21(4-2-17)26(34)32-6-5-22-23(15-32)30-16-31-25(22)29-14-24(33)27-10-18-7-19(11-27)9-20(8-18)12-27/h1-4,16,18-20,24,33H,5-12,14-15H2,(H,29,30,31)
InChIKeyDRTTVHQKSOVYOW-UHFFFAOYSA-N
XLogP3.54
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile (CID 59160040) is 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1.
What is the InChIKey of 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
The InChIKey is DRTTVHQKSOVYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c28-13-17-1-3-21(4-2-17)26(34)32-6-5-22-23(15-32)30-16-31-25(22)29-14-24(33)27-10-18-7-19(11-27)9-20(8-18)12-27/h1-4,16,18-20,24,33H,5-12,14-15H2,(H,29,30,31).
What are the key properties of 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile?
4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile has a molecular weight of 457.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile is sourced from PubChem (CID 59160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).