CID 175840969

C29H32AsFN5O2 — CID 175840969

IUPAC—
SMILESCCc1[nH]c2ccccc2c1CC[As]c1nc(-c2cncc(F)c2)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32AsFN5O2/c1-5-23-21(20-8-6-7-9-24(20)33-23)10-12-30-26-22-11-13-36(28(37)38-29(2,3)4)17-25(22)34-27(35-26)18-14-19(31)16-32-15-18/h6-9,14-16,33H,5,10-13,17H2,1-4H3
InChIKeyVACQPTQGJQHZST-UHFFFAOYSA-N
MW576.53 g/mol
LogP5.01
Rot. Bonds6

About CID 175840969

CID 175840969 (PubChem CID 175840969) has the molecular formula C29H32AsFN5O2 and a molecular weight of 576.53 g/mol.

Molecular Properties

Compound NameCID 175840969
PubChem CID175840969
Molecular FormulaC29H32AsFN5O2
Molecular Weight576.53 g/mol
Exact Mass576.18
IUPAC Name—
SMILESCCc1[nH]c2ccccc2c1CC[As]c1nc(-c2cncc(F)c2)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32AsFN5O2/c1-5-23-21(20-8-6-7-9-24(20)33-23)10-12-30-26-22-11-13-36(28(37)38-29(2,3)4)17-25(22)34-27(35-26)18-14-19(31)16-32-15-18/h6-9,14-16,33H,5,10-13,17H2,1-4H3
InChIKeyVACQPTQGJQHZST-UHFFFAOYSA-N
XLogP5.01
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 146405531
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 162096273
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 159590118
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 162063274
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 146409716
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146409424
tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 135376549

Frequently Asked Questions

What is the IUPAC name of CID 175840969?
The IUPAC name of CID 175840969 (CID 175840969) is not available.
What is the SMILES notation for CID 175840969?
The canonical SMILES for CID 175840969 is CCc1[nH]c2ccccc2c1CC[As]c1nc(-c2cncc(F)c2)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of CID 175840969?
The InChIKey is VACQPTQGJQHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32AsFN5O2/c1-5-23-21(20-8-6-7-9-24(20)33-23)10-12-30-26-22-11-13-36(28(37)38-29(2,3)4)17-25(22)34-27(35-26)18-14-19(31)16-32-15-18/h6-9,14-16,33H,5,10-13,17H2,1-4H3.
What are the key properties of CID 175840969?
CID 175840969 has a molecular weight of 576.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175840969 is sourced from PubChem (CID 175840969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).