CID 173495554

C27H34N7O5S- — CID 173495554

IUPAC—
SMILESCCCCNC(=O)Nc1ccc(-c2cnc(Nc3ccc(/[S-](=O)=N/C(=O)OCC)cc3)nc2N[C@H](C)CO)cc1
InChIInChI=1S/C27H34N7O5S/c1-4-6-15-28-26(36)32-21-9-7-19(8-10-21)23-16-29-25(33-24(23)30-18(3)17-35)31-20-11-13-22(14-12-20)40(38)34-27(37)39-5-2/h7-14,16,18,35H,4-6,15,17H2,1-3H3,(H2,28,32,36)(H2,29,30,31,33)/q-1/t18-/m1/s1
InChIKeySCXHPTJXFBAMKR-GOSISDBHSA-N
MW568.68 g/mol
LogP5.26
Rot. Bonds12

About CID 173495554

CID 173495554 (PubChem CID 173495554) has the molecular formula C27H34N7O5S- and a molecular weight of 568.68 g/mol.

Molecular Properties

Compound NameCID 173495554
PubChem CID173495554
Molecular FormulaC27H34N7O5S-
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Name—
SMILESCCCCNC(=O)Nc1ccc(-c2cnc(Nc3ccc(/[S-](=O)=N/C(=O)OCC)cc3)nc2N[C@H](C)CO)cc1
InChIInChI=1S/C27H34N7O5S/c1-4-6-15-28-26(36)32-21-9-7-19(8-10-21)23-16-29-25(33-24(23)30-18(3)17-35)31-20-11-13-22(14-12-20)40(38)34-27(37)39-5-2/h7-14,16,18,35H,4-6,15,17H2,1-3H3,(H2,28,32,36)(H2,29,30,31,33)/q-1/t18-/m1/s1
InChIKeySCXHPTJXFBAMKR-GOSISDBHSA-N
XLogP5.26
TPSA166.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 89293156
CID 89293156
CID 173489320
CID 173489320
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24994328
(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 143490576
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985770
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
1-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]-3-(4-methylphenyl)urea
CID 91460178
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 90693304

Frequently Asked Questions

What is the IUPAC name of CID 173495554?
The IUPAC name of CID 173495554 (CID 173495554) is not available.
What is the SMILES notation for CID 173495554?
The canonical SMILES for CID 173495554 is CCCCNC(=O)Nc1ccc(-c2cnc(Nc3ccc(/[S-](=O)=N/C(=O)OCC)cc3)nc2N[C@H](C)CO)cc1.
What is the InChIKey of CID 173495554?
The InChIKey is SCXHPTJXFBAMKR-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34N7O5S/c1-4-6-15-28-26(36)32-21-9-7-19(8-10-21)23-16-29-25(33-24(23)30-18(3)17-35)31-20-11-13-22(14-12-20)40(38)34-27(37)39-5-2/h7-14,16,18,35H,4-6,15,17H2,1-3H3,(H2,28,32,36)(H2,29,30,31,33)/q-1/t18-/m1/s1.
What are the key properties of CID 173495554?
CID 173495554 has a molecular weight of 568.68 g/mol, XLogP of 5.26, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173495554 is sourced from PubChem (CID 173495554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).