4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile

C29H40N8O2 — CID 155519578

IUPAC4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1nnccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C29H40N8O2/c1-39-27-20(6-7-35-37-27)15-32-28-33-16-23(13-30)26(36-28)34-17-29-10-19-8-21(11-29)25(22(9-19)12-29)31-14-18-2-4-24(38)5-3-18/h6-7,16,18-19,21-22,24-25,31,38H,2-5,8-12,14-15,17H2,1H3,(H2,32,33,34,36)
InChIKeyBVUAWCZQWVMUSB-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.51
Rot. Bonds10

About 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 155519578) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID155519578
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile
SMILESCOc1nnccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C29H40N8O2/c1-39-27-20(6-7-35-37-27)15-32-28-33-16-23(13-30)26(36-28)34-17-29-10-19-8-21(11-29)25(22(9-19)12-29)31-14-18-2-4-24(38)5-3-18/h6-7,16,18-19,21-22,24-25,31,38H,2-5,8-12,14-15,17H2,1H3,(H2,32,33,34,36)
InChIKeyBVUAWCZQWVMUSB-UHFFFAOYSA-N
XLogP3.51
TPSA140.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile (CID 155519578) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile is COc1nnccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1.
What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is BVUAWCZQWVMUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-39-27-20(6-7-35-37-27)15-32-28-33-16-23(13-30)26(36-28)34-17-29-10-19-8-21(11-29)25(22(9-19)12-29)31-14-18-2-4-24(38)5-3-18/h6-7,16,18-19,21-22,24-25,31,38H,2-5,8-12,14-15,17H2,1H3,(H2,32,33,34,36).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 532.69 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(3-methoxypyridazin-4-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155519578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).