[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone

C26H31FN6O2S2 — CID 142935128

IUPAC[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone
SMILESCc1cccc(F)c1C(=O)c1sc(NC2CCN(Sc3ccc(OCCNC4CC4)nc3)CC2)nc1N
InChIInChI=1S/C26H31FN6O2S2/c1-16-3-2-4-20(27)22(16)23(34)24-25(28)32-26(36-24)31-18-9-12-33(13-10-18)37-19-7-8-21(30-15-19)35-14-11-29-17-5-6-17/h2-4,7-8,15,17-18,29H,5-6,9-14,28H2,1H3,(H,31,32)
InChIKeyMKAPEMFQCBDDQL-UHFFFAOYSA-N
MW542.71 g/mol
LogP4.51
Rot. Bonds11

About [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone

[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone (PubChem CID 142935128) has the molecular formula C26H31FN6O2S2 and a molecular weight of 542.71 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone
PubChem CID142935128
Molecular FormulaC26H31FN6O2S2
Molecular Weight542.71 g/mol
Exact Mass542.19
IUPAC Name[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone
SMILESCc1cccc(F)c1C(=O)c1sc(NC2CCN(Sc3ccc(OCCNC4CC4)nc3)CC2)nc1N
InChIInChI=1S/C26H31FN6O2S2/c1-16-3-2-4-20(27)22(16)23(34)24-25(28)32-26(36-24)31-18-9-12-33(13-10-18)37-19-7-8-21(30-15-19)35-14-11-29-17-5-6-17/h2-4,7-8,15,17-18,29H,5-6,9-14,28H2,1H3,(H,31,32)
InChIKeyMKAPEMFQCBDDQL-UHFFFAOYSA-N
XLogP4.51
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone (CID 142935128) is [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone is Cc1cccc(F)c1C(=O)c1sc(NC2CCN(Sc3ccc(OCCNC4CC4)nc3)CC2)nc1N.
What is the InChIKey of [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone?
The InChIKey is MKAPEMFQCBDDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2S2/c1-16-3-2-4-20(27)22(16)23(34)24-25(28)32-26(36-24)31-18-9-12-33(13-10-18)37-19-7-8-21(30-15-19)35-14-11-29-17-5-6-17/h2-4,7-8,15,17-18,29H,5-6,9-14,28H2,1H3,(H,31,32).
What are the key properties of [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone?
[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone has a molecular weight of 542.71 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone is sourced from PubChem (CID 142935128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).