(7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine

C22H18F3N5OS — CID 118974621

IUPAC(7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESCOc1cccc2cc(-c3csc([C@]4(C)Cc5nc(C(F)(F)F)ncc5C(N)=N4)c3)[nH]c12
InChIInChI=1S/C22H18F3N5OS/c1-21(8-15-13(19(26)30-21)9-27-20(29-15)22(23,24)25)17-7-12(10-32-17)14-6-11-4-3-5-16(31-2)18(11)28-14/h3-7,9-10,28H,8H2,1-2H3,(H2,26,30)/t21-/m0/s1
InChIKeyVQJRDHYWFPZLFH-NRFANRHFSA-N
MW457.48 g/mol
LogP4.89
Rot. Bonds3

About (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine

(7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 118974621) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine
PubChem CID118974621
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name(7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESCOc1cccc2cc(-c3csc([C@]4(C)Cc5nc(C(F)(F)F)ncc5C(N)=N4)c3)[nH]c12
InChIInChI=1S/C22H18F3N5OS/c1-21(8-15-13(19(26)30-21)9-27-20(29-15)22(23,24)25)17-7-12(10-32-17)14-6-11-4-3-5-16(31-2)18(11)28-14/h3-7,9-10,28H,8H2,1-2H3,(H2,26,30)/t21-/m0/s1
InChIKeyVQJRDHYWFPZLFH-NRFANRHFSA-N
XLogP4.89
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine (CID 118974621) is (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine is COc1cccc2cc(-c3csc([C@]4(C)Cc5nc(C(F)(F)F)ncc5C(N)=N4)c3)[nH]c12.
What is the InChIKey of (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is VQJRDHYWFPZLFH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-21(8-15-13(19(26)30-21)9-27-20(29-15)22(23,24)25)17-7-12(10-32-17)14-6-11-4-3-5-16(31-2)18(11)28-14/h3-7,9-10,28H,8H2,1-2H3,(H2,26,30)/t21-/m0/s1.
What are the key properties of (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
(7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 457.48 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-7-methyl-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 118974621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).