N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C26H22F2N6O2S — CID 54591320

IUPACN-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cnc(Oc3nccs3)nc2n1Cc1ccccn1
InChIInChI=1S/C26H22F2N6O2S/c1-15(2)22-21(24(35)31-12-16-6-7-19(27)20(28)11-16)18-13-32-25(36-26-30-9-10-37-26)33-23(18)34(22)14-17-5-3-4-8-29-17/h3-11,13,15H,12,14H2,1-2H3,(H,31,35)
InChIKeyBOFGMUXRXHMQOM-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.45
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 54591320) has the molecular formula C26H22F2N6O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID54591320
Molecular FormulaC26H22F2N6O2S
Molecular Weight520.57 g/mol
Exact Mass520.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cnc(Oc3nccs3)nc2n1Cc1ccccn1
InChIInChI=1S/C26H22F2N6O2S/c1-15(2)22-21(24(35)31-12-16-6-7-19(27)20(28)11-16)18-13-32-25(36-26-30-9-10-37-26)33-23(18)34(22)14-17-5-3-4-8-29-17/h3-11,13,15H,12,14H2,1-2H3,(H,31,35)
InChIKeyBOFGMUXRXHMQOM-UHFFFAOYSA-N
XLogP5.45
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 54591320) is N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cnc(Oc3nccs3)nc2n1Cc1ccccn1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is BOFGMUXRXHMQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2S/c1-15(2)22-21(24(35)31-12-16-6-7-19(27)20(28)11-16)18-13-32-25(36-26-30-9-10-37-26)33-23(18)34(22)14-17-5-3-4-8-29-17/h3-11,13,15H,12,14H2,1-2H3,(H,31,35).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-6-propan-2-yl-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-2-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 54591320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).