[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid

C19H18BN5O3 — CID 177375859

IUPAC[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid
SMILESC#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc(B(O)O)cc3)ncc21
InChIInChI=1S/C19H18BN5O3/c1-4-10-24-13(3)18(26)25(11-5-2)16-12-21-19(23-17(16)24)22-15-8-6-14(7-9-15)20(27)28/h1-2,6-9,12-13,27-28H,10-11H2,3H3,(H,21,22,23)/t13-/m1/s1
InChIKeyYVZIIENKJMMGCO-CYBMUJFWSA-N
MW375.20 g/mol
LogP-0.29
Rot. Bonds5

About [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid

[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid (PubChem CID 177375859) has the molecular formula C19H18BN5O3 and a molecular weight of 375.20 g/mol. Its IUPAC name is [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid
PubChem CID177375859
Molecular FormulaC19H18BN5O3
Molecular Weight375.20 g/mol
Exact Mass375.15
IUPAC Name[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid
SMILESC#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc(B(O)O)cc3)ncc21
InChIInChI=1S/C19H18BN5O3/c1-4-10-24-13(3)18(26)25(11-5-2)16-12-21-19(23-17(16)24)22-15-8-6-14(7-9-15)20(27)28/h1-2,6-9,12-13,27-28H,10-11H2,3H3,(H,21,22,23)/t13-/m1/s1
InChIKeyYVZIIENKJMMGCO-CYBMUJFWSA-N
XLogP-0.29
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

(7R)-2-[(3-amino-1H-indazol-6-yl)amino]-7-methyl-5,8-bis(prop-2-ynyl)-7H-pteridin-6-one
CID 177375856
2-(4-amino-2-hydroxyanilino)-8-(2,2-dimethylpropyl)-5,7-dimethyl-7H-pteridin-6-one
CID 143189203
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
CID 171355050
2-anilino-8-ethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 18375160
2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one
CID 143285049
3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 123992789
3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121361118
4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 159029635
(7R)-2-(4-amino-2-methoxyanilino)-5,7-dimethyl-8-(2-methylprop-2-enyl)-7H-pteridin-6-one
CID 89246483
4-[[(7R)-5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477908
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide
CID 164834473

Frequently Asked Questions

What is the IUPAC name of [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid?
The IUPAC name of [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid (CID 177375859) is [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid.
What is the SMILES notation for [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid?
The canonical SMILES for [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid is C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc(B(O)O)cc3)ncc21.
What is the InChIKey of [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid?
The InChIKey is YVZIIENKJMMGCO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18BN5O3/c1-4-10-24-13(3)18(26)25(11-5-2)16-12-21-19(23-17(16)24)22-15-8-6-14(7-9-15)20(27)28/h1-2,6-9,12-13,27-28H,10-11H2,3H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid?
[4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid has a molecular weight of 375.20 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7R)-7-methyl-6-oxo-5,8-bis(prop-2-ynyl)-7H-pteridin-2-yl]amino]phenyl]boronic acid is sourced from PubChem (CID 177375859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).