7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

C30H29ClFN7OS — CID 15946672

IUPAC7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1
InChIInChI=1S/C30H29ClFN7OS/c1-38-11-13-39(14-12-38)17-20-5-7-23(8-6-20)36-30-37-29-27(41-30)28(33-19-34-29)35-24-9-10-26(25(31)16-24)40-18-21-3-2-4-22(32)15-21/h2-10,15-16,19H,11-14,17-18H2,1H3,(H2,33,34,35,36,37)
InChIKeyANGBZYNNANAOBU-UHFFFAOYSA-N
MW590.13 g/mol
LogP6.69
Rot. Bonds9

About 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 15946672) has the molecular formula C30H29ClFN7OS and a molecular weight of 590.13 g/mol. Its IUPAC name is 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID15946672
Molecular FormulaC30H29ClFN7OS
Molecular Weight590.13 g/mol
Exact Mass589.18
IUPAC Name7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1
InChIInChI=1S/C30H29ClFN7OS/c1-38-11-13-39(14-12-38)17-20-5-7-23(8-6-20)36-30-37-29-27(41-30)28(33-19-34-29)35-24-9-10-26(25(31)16-24)40-18-21-3-2-4-22(32)15-21/h2-10,15-16,19H,11-14,17-18H2,1H3,(H2,33,34,35,36,37)
InChIKeyANGBZYNNANAOBU-UHFFFAOYSA-N
XLogP6.69
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.13
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 15946672) is 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CN1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1.
What is the InChIKey of 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is ANGBZYNNANAOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7OS/c1-38-11-13-39(14-12-38)17-20-5-7-23(8-6-20)36-30-37-29-27(41-30)28(33-19-34-29)35-24-9-10-26(25(31)16-24)40-18-21-3-2-4-22(32)15-21/h2-10,15-16,19H,11-14,17-18H2,1H3,(H2,33,34,35,36,37).
What are the key properties of 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 590.13 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 15946672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).