4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine

C28H32FN7O2S — CID 90100219

IUPAC4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3cccnc3C3(F)C=CC(N)=CC3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C28H32FN7O2S/c1-39(37,38)16-15-35-11-13-36(14-12-35)27-24-22(19-4-5-19)17-31-18-23(24)33-26(34-27)21-3-2-10-32-25(21)28(29)8-6-20(30)7-9-28/h2-3,6-8,10,17-19H,4-5,9,11-16,30H2,1H3
InChIKeyMTWRBIDUSYCYFV-UHFFFAOYSA-N
MW549.68 g/mol
LogP3.10
Rot. Bonds7

About 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine

4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine (PubChem CID 90100219) has the molecular formula C28H32FN7O2S and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine
PubChem CID90100219
Molecular FormulaC28H32FN7O2S
Molecular Weight549.68 g/mol
Exact Mass549.23
IUPAC Name4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3cccnc3C3(F)C=CC(N)=CC3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C28H32FN7O2S/c1-39(37,38)16-15-35-11-13-36(14-12-35)27-24-22(19-4-5-19)17-31-18-23(24)33-26(34-27)21-3-2-10-32-25(21)28(29)8-6-20(30)7-9-28/h2-3,6-8,10,17-19H,4-5,9,11-16,30H2,1H3
InChIKeyMTWRBIDUSYCYFV-UHFFFAOYSA-N
XLogP3.10
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine (CID 90100219) is 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine is CS(=O)(=O)CCN1CCN(c2nc(-c3cccnc3C3(F)C=CC(N)=CC3)nc3cncc(C4CC4)c23)CC1.
What is the InChIKey of 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine?
The InChIKey is MTWRBIDUSYCYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-39(37,38)16-15-35-11-13-36(14-12-35)27-24-22(19-4-5-19)17-31-18-23(24)33-26(34-27)21-3-2-10-32-25(21)28(29)8-6-20(30)7-9-28/h2-3,6-8,10,17-19H,4-5,9,11-16,30H2,1H3.
What are the key properties of 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine?
4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine has a molecular weight of 549.68 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-4-fluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 90100219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).