N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine

C22H22N8OS — CID 170444111

IUPACN-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ncc(N5CCOCC5)s4)n3)n2)n1
InChIInChI=1S/C22H22N8OS/c1-15-3-2-4-16(26-15)22-24-8-6-18(29-22)27-17-5-7-23-19(28-17)13-20-25-14-21(32-20)30-9-11-31-12-10-30/h2-8,14H,9-13H2,1H3,(H,23,24,27,28,29)
InChIKeyIATVEBHXLUDKFC-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.26
Rot. Bonds6

About N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine

N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine (PubChem CID 170444111) has the molecular formula C22H22N8OS and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
PubChem CID170444111
Molecular FormulaC22H22N8OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC NameN-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4ncc(N5CCOCC5)s4)n3)n2)n1
InChIInChI=1S/C22H22N8OS/c1-15-3-2-4-16(26-15)22-24-8-6-18(29-22)27-17-5-7-23-19(28-17)13-20-25-14-21(32-20)30-9-11-31-12-10-30/h2-8,14H,9-13H2,1H3,(H,23,24,27,28,29)
InChIKeyIATVEBHXLUDKFC-UHFFFAOYSA-N
XLogP3.26
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine (CID 170444111) is N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ncc(N5CCOCC5)s4)n3)n2)n1.
What is the InChIKey of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is IATVEBHXLUDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8OS/c1-15-3-2-4-16(26-15)22-24-8-6-18(29-22)27-17-5-7-23-19(28-17)13-20-25-14-21(32-20)30-9-11-31-12-10-30/h2-8,14H,9-13H2,1H3,(H,23,24,27,28,29).
What are the key properties of N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine?
N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 446.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-[(5-morpholin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 170444111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).