[4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol

C24H25N5O2S — CID 163769540

IUPAC[4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol
SMILESCc1ccnc(Nc2cccc(-c3cnc(N(C)CCc4ccc(C(O)O)cc4)s3)n2)c1
InChIInChI=1S/C24H25N5O2S/c1-16-10-12-25-22(14-16)28-21-5-3-4-19(27-21)20-15-26-24(32-20)29(2)13-11-17-6-8-18(9-7-17)23(30)31/h3-10,12,14-15,23,30-31H,11,13H2,1-2H3,(H,25,27,28)
InChIKeyMFFWKULIFAOTQN-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.31
Rot. Bonds8

About [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol

[4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol (PubChem CID 163769540) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol
PubChem CID163769540
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name[4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol
SMILESCc1ccnc(Nc2cccc(-c3cnc(N(C)CCc4ccc(C(O)O)cc4)s3)n2)c1
InChIInChI=1S/C24H25N5O2S/c1-16-10-12-25-22(14-16)28-21-5-3-4-19(27-21)20-15-26-24(32-20)29(2)13-11-17-6-8-18(9-7-17)23(30)31/h3-10,12,14-15,23,30-31H,11,13H2,1-2H3,(H,25,27,28)
InChIKeyMFFWKULIFAOTQN-UHFFFAOYSA-N
XLogP4.31
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol?
The IUPAC name of [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol (CID 163769540) is [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol.
What is the SMILES notation for [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol?
The canonical SMILES for [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol is Cc1ccnc(Nc2cccc(-c3cnc(N(C)CCc4ccc(C(O)O)cc4)s3)n2)c1.
What is the InChIKey of [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol?
The InChIKey is MFFWKULIFAOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16-10-12-25-22(14-16)28-21-5-3-4-19(27-21)20-15-26-24(32-20)29(2)13-11-17-6-8-18(9-7-17)23(30)31/h3-10,12,14-15,23,30-31H,11,13H2,1-2H3,(H,25,27,28).
What are the key properties of [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol?
[4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol has a molecular weight of 447.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]phenyl]methanediol is sourced from PubChem (CID 163769540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).