[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate

C25H23Cl2N5O4 — CID 176554010

IUPAC[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1c(C(Nc2ncccn2)c2cccc(N)c2Cl)cc(Cl)c2cccnc12
InChIInChI=1S/C25H23Cl2N5O4/c1-14(2)36-25(33)35-13-34-23-17(12-18(26)15-7-4-9-29-22(15)23)21(32-24-30-10-5-11-31-24)16-6-3-8-19(28)20(16)27/h3-12,14,21H,13,28H2,1-2H3,(H,30,31,32)
InChIKeyYRMQFQHXWHAXNJ-UHFFFAOYSA-N
MW528.40 g/mol
LogP6.01
Rot. Bonds8

About [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate

[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate (PubChem CID 176554010) has the molecular formula C25H23Cl2N5O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
PubChem CID176554010
Molecular FormulaC25H23Cl2N5O4
Molecular Weight528.40 g/mol
Exact Mass527.11
IUPAC Name[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1c(C(Nc2ncccn2)c2cccc(N)c2Cl)cc(Cl)c2cccnc12
InChIInChI=1S/C25H23Cl2N5O4/c1-14(2)36-25(33)35-13-34-23-17(12-18(26)15-7-4-9-29-22(15)23)21(32-24-30-10-5-11-31-24)16-6-3-8-19(28)20(16)27/h3-12,14,21H,13,28H2,1-2H3,(H,30,31,32)
InChIKeyYRMQFQHXWHAXNJ-UHFFFAOYSA-N
XLogP6.01
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174320290
ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 174319674
[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320356
[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553985
fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 176554047
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553841
methyl 3-(5-chloroquinolin-8-yl)-3-hydroxy-2-methylpropanoate
CID 112618441
N-[2-amino-3-(5-chloro-7-iodoquinolin-8-yl)oxyphenyl]acetamide
CID 172655091
(2S)-2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-methoxypropanamide
CID 97201598
8-[(2S)-butan-2-yl]oxy-5,7-dichloroquinoline
CID 100613714
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
2-chloro-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide
CID 67171600

Frequently Asked Questions

What is the IUPAC name of [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate (CID 176554010) is [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOc1c(C(Nc2ncccn2)c2cccc(N)c2Cl)cc(Cl)c2cccnc12.
What is the InChIKey of [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate?
The InChIKey is YRMQFQHXWHAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O4/c1-14(2)36-25(33)35-13-34-23-17(12-18(26)15-7-4-9-29-22(15)23)21(32-24-30-10-5-11-31-24)16-6-3-8-19(28)20(16)27/h3-12,14,21H,13,28H2,1-2H3,(H,30,31,32).
What are the key properties of [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate?
[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 528.40 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 176554010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).