N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C26H28F3N5O3S2 — CID 170317599

IUPACN-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1CNCCN1c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)COCCS4(=O)=O)n2)c(C2CC2)c1
InChIInChI=1S/C26H28F3N5O3S2/c1-15-12-30-6-7-34(15)17-4-5-20(18(10-17)16-2-3-16)32-25-31-13-19(26(27,28)29)24(33-25)21-11-23-22(38-21)14-37-8-9-39(23,35)36/h4-5,10-11,13,15-16,30H,2-3,6-9,12,14H2,1H3,(H,31,32,33)/t15-/m0/s1
InChIKeySYBFOZFCAHEOTI-HNNXBMFYSA-N
MW579.67 g/mol
LogP4.95
Rot. Bonds5

About N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317599) has the molecular formula C26H28F3N5O3S2 and a molecular weight of 579.67 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170317599
Molecular FormulaC26H28F3N5O3S2
Molecular Weight579.67 g/mol
Exact Mass579.16
IUPAC NameN-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1CNCCN1c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)COCCS4(=O)=O)n2)c(C2CC2)c1
InChIInChI=1S/C26H28F3N5O3S2/c1-15-12-30-6-7-34(15)17-4-5-20(18(10-17)16-2-3-16)32-25-31-13-19(26(27,28)29)24(33-25)21-11-23-22(38-21)14-37-8-9-39(23,35)36/h4-5,10-11,13,15-16,30H,2-3,6-9,12,14H2,1H3,(H,31,32,33)/t15-/m0/s1
InChIKeySYBFOZFCAHEOTI-HNNXBMFYSA-N
XLogP4.95
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317599) is N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine is C[C@H]1CNCCN1c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)COCCS4(=O)=O)n2)c(C2CC2)c1.
What is the InChIKey of N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SYBFOZFCAHEOTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28F3N5O3S2/c1-15-12-30-6-7-34(15)17-4-5-20(18(10-17)16-2-3-16)32-25-31-13-19(26(27,28)29)24(33-25)21-11-23-22(38-21)14-37-8-9-39(23,35)36/h4-5,10-11,13,15-16,30H,2-3,6-9,12,14H2,1H3,(H,31,32,33)/t15-/m0/s1.
What are the key properties of N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 579.67 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]-4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).