CID 174030470

C30H27B7N8O4 — CID 174030470

IUPAC—
SMILES[B]c1c([B])c(-c2nn(-c3ccnc(Nc4cc(NC(=O)C=C)c(N5CCOCC5)cc4OC)n3)c([B])c2C([B])([B])N(C)C)c([B])c([B])c1O
InChIInChI=1S/C30H27B7N8O4/c1-5-19(46)39-14-12-15(17(48-4)13-16(14)44-8-10-49-11-9-44)40-29-38-7-6-18(41-29)45-28(35)21(30(36,37)43(2)3)26(42-45)20-22(31)24(33)27(47)25(34)23(20)32/h5-7,12-13,47H,1,8-11H2,2-4H3,(H,39,46)(H,38,40,41)
InChIKeyMOLKIOOAYKSWHX-UHFFFAOYSA-N
MW639.28 g/mol
LogP-3.27
Rot. Bonds10

About CID 174030470

CID 174030470 (PubChem CID 174030470) has the molecular formula C30H27B7N8O4 and a molecular weight of 639.28 g/mol.

Molecular Properties

Compound NameCID 174030470
PubChem CID174030470
Molecular FormulaC30H27B7N8O4
Molecular Weight639.28 g/mol
Exact Mass640.28
IUPAC Name—
SMILES[B]c1c([B])c(-c2nn(-c3ccnc(Nc4cc(NC(=O)C=C)c(N5CCOCC5)cc4OC)n3)c([B])c2C([B])([B])N(C)C)c([B])c([B])c1O
InChIInChI=1S/C30H27B7N8O4/c1-5-19(46)39-14-12-15(17(48-4)13-16(14)44-8-10-49-11-9-44)40-29-38-7-6-18(41-29)45-28(35)21(30(36,37)43(2)3)26(42-45)20-22(31)24(33)27(47)25(34)23(20)32/h5-7,12-13,47H,1,8-11H2,2-4H3,(H,39,46)(H,38,40,41)
InChIKeyMOLKIOOAYKSWHX-UHFFFAOYSA-N
XLogP-3.27
TPSA129.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.28
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121268955
N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121269094
N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 162691933
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137421767
N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)phenyl]prop-2-enamide
CID 154589366
N-[5-[[4-[4-[(dimethylamino)methyl]-3-thiophen-2-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]prop-2-enamide
CID 156755240
3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide
CID 137443285
N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 158876248
N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121269133
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118351841
N-[5-[[4-(5,6-dimethoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 138517924

Frequently Asked Questions

What is the IUPAC name of CID 174030470?
The IUPAC name of CID 174030470 (CID 174030470) is not available.
What is the SMILES notation for CID 174030470?
The canonical SMILES for CID 174030470 is [B]c1c([B])c(-c2nn(-c3ccnc(Nc4cc(NC(=O)C=C)c(N5CCOCC5)cc4OC)n3)c([B])c2C([B])([B])N(C)C)c([B])c([B])c1O.
What is the InChIKey of CID 174030470?
The InChIKey is MOLKIOOAYKSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27B7N8O4/c1-5-19(46)39-14-12-15(17(48-4)13-16(14)44-8-10-49-11-9-44)40-29-38-7-6-18(41-29)45-28(35)21(30(36,37)43(2)3)26(42-45)20-22(31)24(33)27(47)25(34)23(20)32/h5-7,12-13,47H,1,8-11H2,2-4H3,(H,39,46)(H,38,40,41).
What are the key properties of CID 174030470?
CID 174030470 has a molecular weight of 639.28 g/mol, XLogP of -3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174030470 is sourced from PubChem (CID 174030470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).