(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C26H27ClF2N4S — CID 155735928

IUPAC(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESCN[C@H]1CC2=C(C3=NCC(=CC(C)F)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C26H27ClF2N4S/c1-15(28)10-16-5-8-21(31-13-16)24-22-12-18(30-2)14-33(22)26(23-4-3-9-34-23)32-25(24)19-7-6-17(29)11-20(19)27/h3,5-11,15,18,23,25,30H,4,12-14H2,1-2H3/t15?,18-,23?,25-/m0/s1
InChIKeyJLMRIMZPCCBVMZ-HXSQZEKXSA-N
MW501.05 g/mol
LogP5.79
Rot. Bonds5

About (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155735928) has the molecular formula C26H27ClF2N4S and a molecular weight of 501.05 g/mol. Its IUPAC name is (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

Compound Name(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
PubChem CID155735928
Molecular FormulaC26H27ClF2N4S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC Name(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESCN[C@H]1CC2=C(C3=NCC(=CC(C)F)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C26H27ClF2N4S/c1-15(28)10-16-5-8-21(31-13-16)24-22-12-18(30-2)14-33(22)26(23-4-3-9-34-23)32-25(24)19-7-6-17(29)11-20(19)27/h3,5-11,15,18,23,25,30H,4,12-14H2,1-2H3/t15?,18-,23?,25-/m0/s1
InChIKeyJLMRIMZPCCBVMZ-HXSQZEKXSA-N
XLogP5.79
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155735928) is (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.
What is the SMILES notation for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The canonical SMILES for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is CN[C@H]1CC2=C(C3=NCC(=CC(C)F)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1.
What is the InChIKey of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The InChIKey is JLMRIMZPCCBVMZ-HXSQZEKXSA-N. The full InChI is InChI=1S/C26H27ClF2N4S/c1-15(28)10-16-5-8-21(31-13-16)24-22-12-18(30-2)14-33(22)26(23-4-3-9-34-23)32-25(24)19-7-6-17(29)11-20(19)27/h3,5-11,15,18,23,25,30H,4,12-14H2,1-2H3/t15?,18-,23?,25-/m0/s1.
What are the key properties of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 501.05 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[3-(2-fluoropropylidene)-2H-pyridin-6-yl]-N-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155735928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).