5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

C27H31ClFN7OS — CID 174076176

IUPAC5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3sc(N(C)CC4CC4)nc3n2)C[C@@H](C(=CN)/C=N/C2CC2)O1
InChIInChI=1S/C27H31ClFN7OS/c1-15-12-36(14-22(37-15)17(10-30)11-31-19-6-7-19)26-32-23(20-8-5-18(28)9-21(20)29)24-25(33-26)34-27(38-24)35(2)13-16-3-4-16/h5,8-11,15-16,19,22H,3-4,6-7,12-14,30H2,1-2H3/b17-10?,31-11+/t15-,22+/m1/s1
InChIKeyPZNHXTUTRXMWTJ-FWUHKWJVSA-N
MW556.11 g/mol
LogP5.06
Rot. Bonds8

About 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (PubChem CID 174076176) has the molecular formula C27H31ClFN7OS and a molecular weight of 556.11 g/mol. Its IUPAC name is 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
PubChem CID174076176
Molecular FormulaC27H31ClFN7OS
Molecular Weight556.11 g/mol
Exact Mass555.20
IUPAC Name5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3sc(N(C)CC4CC4)nc3n2)C[C@@H](C(=CN)/C=N/C2CC2)O1
InChIInChI=1S/C27H31ClFN7OS/c1-15-12-36(14-22(37-15)17(10-30)11-31-19-6-7-19)26-32-23(20-8-5-18(28)9-21(20)29)24-25(33-26)34-27(38-24)35(2)13-16-3-4-16/h5,8-11,15-16,19,22H,3-4,6-7,12-14,30H2,1-2H3/b17-10?,31-11+/t15-,22+/m1/s1
InChIKeyPZNHXTUTRXMWTJ-FWUHKWJVSA-N
XLogP5.06
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
The IUPAC name of 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (CID 174076176) is 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
The canonical SMILES for 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is C[C@@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3sc(N(C)CC4CC4)nc3n2)C[C@@H](C(=CN)/C=N/C2CC2)O1.
What is the InChIKey of 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
The InChIKey is PZNHXTUTRXMWTJ-FWUHKWJVSA-N. The full InChI is InChI=1S/C27H31ClFN7OS/c1-15-12-36(14-22(37-15)17(10-30)11-31-19-6-7-19)26-32-23(20-8-5-18(28)9-21(20)29)24-25(33-26)34-27(38-24)35(2)13-16-3-4-16/h5,8-11,15-16,19,22H,3-4,6-7,12-14,30H2,1-2H3/b17-10?,31-11+/t15-,22+/m1/s1.
What are the key properties of 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine has a molecular weight of 556.11 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 174076176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).