4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C25H29N7O — CID 143949291

IUPAC4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#CCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)[C@H](C4)C3)n1
InChIInChI=1S/C25H29N7O/c26-5-6-33-21-4-2-1-3-17(21)13-29-24-30-14-20(12-27)23(32-24)31-15-25-9-16-7-18(10-25)22(28)19(8-16)11-25/h1-4,14,16,18-19,22H,6-11,13,15,28H2,(H2,29,30,31,32)/t16?,18-,19?,22?,25?/m1/s1
InChIKeyUFJKUPDAHFIDNH-CNZKVQSASA-N
MW443.56 g/mol
LogP3.43
Rot. Bonds8

About 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949291) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID143949291
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#CCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)[C@H](C4)C3)n1
InChIInChI=1S/C25H29N7O/c26-5-6-33-21-4-2-1-3-17(21)13-29-24-30-14-20(12-27)23(32-24)31-15-25-9-16-7-18(10-25)22(28)19(8-16)11-25/h1-4,14,16,18-19,22H,6-11,13,15,28H2,(H2,29,30,31,32)/t16?,18-,19?,22?,25?/m1/s1
InChIKeyUFJKUPDAHFIDNH-CNZKVQSASA-N
XLogP3.43
TPSA132.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 143949291) is 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#CCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(N)[C@H](C4)C3)n1.
What is the InChIKey of 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is UFJKUPDAHFIDNH-CNZKVQSASA-N. The full InChI is InChI=1S/C25H29N7O/c26-5-6-33-21-4-2-1-3-17(21)13-29-24-30-14-20(12-27)23(32-24)31-15-25-9-16-7-18(10-25)22(28)19(8-16)11-25/h1-4,14,16,18-19,22H,6-11,13,15,28H2,(H2,29,30,31,32)/t16?,18-,19?,22?,25?/m1/s1.
What are the key properties of 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 443.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).