4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine

C27H27F2N7O2S — CID 90099815

IUPAC4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
SMILESCC1C(S(C)(=O)=O)NCCN1c1nc(-c2ccnc(Nc3c(F)cccc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C27H27F2N7O2S/c1-15-27(39(2,37)38)32-10-11-36(15)26-23-18(16-6-7-16)13-30-14-21(23)33-25(35-26)17-8-9-31-22(12-17)34-24-19(28)4-3-5-20(24)29/h3-5,8-9,12-16,27,32H,6-7,10-11H2,1-2H3,(H,31,34)
InChIKeyVHUDSVHLVFYVKJ-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.15
Rot. Bonds6

About 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine

4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine (PubChem CID 90099815) has the molecular formula C27H27F2N7O2S and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
PubChem CID90099815
Molecular FormulaC27H27F2N7O2S
Molecular Weight551.62 g/mol
Exact Mass551.19
IUPAC Name4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
SMILESCC1C(S(C)(=O)=O)NCCN1c1nc(-c2ccnc(Nc3c(F)cccc3F)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C27H27F2N7O2S/c1-15-27(39(2,37)38)32-10-11-36(15)26-23-18(16-6-7-16)13-30-14-21(23)33-25(35-26)17-8-9-31-22(12-17)34-24-19(28)4-3-5-20(24)29/h3-5,8-9,12-16,27,32H,6-7,10-11H2,1-2H3,(H,31,34)
InChIKeyVHUDSVHLVFYVKJ-UHFFFAOYSA-N
XLogP4.15
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine (CID 90099815) is 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine is CC1C(S(C)(=O)=O)NCCN1c1nc(-c2ccnc(Nc3c(F)cccc3F)c2)nc2cncc(C3CC3)c12.
What is the InChIKey of 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine?
The InChIKey is VHUDSVHLVFYVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2S/c1-15-27(39(2,37)38)32-10-11-36(15)26-23-18(16-6-7-16)13-30-14-21(23)33-25(35-26)17-8-9-31-22(12-17)34-24-19(28)4-3-5-20(24)29/h3-5,8-9,12-16,27,32H,6-7,10-11H2,1-2H3,(H,31,34).
What are the key properties of 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine?
4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine has a molecular weight of 551.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-(2-methyl-3-methylsulfonylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90099815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).