6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C25H29N7OS — CID 123491473

IUPAC6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1nc(CCN)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C
InChIInChI=1S/C25H29N7OS/c1-14(2)22-15(3)29-21(6-7-26)31-23(22)32-8-9-33-20-5-4-16(10-18(20)13-32)17-11-19-24(28-12-17)34-25(27)30-19/h4-5,10-12,14H,6-9,13,26H2,1-3H3,(H2,27,30)
InChIKeyNDJRCLWMMMNLHW-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.06
Rot. Bonds5

About 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123491473) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID123491473
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1nc(CCN)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C
InChIInChI=1S/C25H29N7OS/c1-14(2)22-15(3)29-21(6-7-26)31-23(22)32-8-9-33-20-5-4-16(10-18(20)13-32)17-11-19-24(28-12-17)34-25(27)30-19/h4-5,10-12,14H,6-9,13,26H2,1-3H3,(H2,27,30)
InChIKeyNDJRCLWMMMNLHW-UHFFFAOYSA-N
XLogP4.06
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123491473) is 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is Cc1nc(CCN)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C.
What is the InChIKey of 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is NDJRCLWMMMNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-14(2)22-15(3)29-21(6-7-26)31-23(22)32-8-9-33-20-5-4-16(10-18(20)13-32)17-11-19-24(28-12-17)34-25(27)30-19/h4-5,10-12,14H,6-9,13,26H2,1-3H3,(H2,27,30).
What are the key properties of 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 475.62 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 123491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).