4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C29H31F3N6O4S2 — CID 168889850

IUPAC4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C29H31F3N6O4S2/c30-29(31,32)21-13-34-28(35-22-6-5-19(11-20(22)16-1-2-16)37-8-7-33-17(14-37)15-39)36-25(21)23-12-24-26(43-23)27(40)38(18-3-4-18)9-10-44(24,41)42/h5-6,11-13,16-18,33,39H,1-4,7-10,14-15H2,(H,34,35,36)/t17-/m1/s1
InChIKeyAZHYOHHARBUIAD-QGZVFWFLSA-N
MW648.73 g/mol
LogP4.01
Rot. Bonds7

About 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889850) has the molecular formula C29H31F3N6O4S2 and a molecular weight of 648.73 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168889850
Molecular FormulaC29H31F3N6O4S2
Molecular Weight648.73 g/mol
Exact Mass648.18
IUPAC Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C29H31F3N6O4S2/c30-29(31,32)21-13-34-28(35-22-6-5-19(11-20(22)16-1-2-16)37-8-7-33-17(14-37)15-39)36-25(21)23-12-24-26(43-23)27(40)38(18-3-4-18)9-10-44(24,41)42/h5-6,11-13,16-18,33,39H,1-4,7-10,14-15H2,(H,34,35,36)/t17-/m1/s1
InChIKeyAZHYOHHARBUIAD-QGZVFWFLSA-N
XLogP4.01
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.73
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889850) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5CCN[C@@H](CO)C5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1.
What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is AZHYOHHARBUIAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31F3N6O4S2/c30-29(31,32)21-13-34-28(35-22-6-5-19(11-20(22)16-1-2-16)37-8-7-33-17(14-37)15-39)36-25(21)23-12-24-26(43-23)27(40)38(18-3-4-18)9-10-44(24,41)42/h5-6,11-13,16-18,33,39H,1-4,7-10,14-15H2,(H,34,35,36)/t17-/m1/s1.
What are the key properties of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 648.73 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3R)-3-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).