butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate

C30H35ClN6O5 — CID 175743473

IUPACbutyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OCCCC)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C30H35ClN6O5/c1-4-6-17-41-30(39)37-14-8-13-36(15-16-37)22-11-12-25(26(19-22)40-3)34-29-32-20-24(31)28(35-29)42-23-10-7-9-21(18-23)33-27(38)5-2/h5,7,9-12,18-20H,2,4,6,8,13-17H2,1,3H3,(H,33,38)(H,32,34,35)
InChIKeyFUTMLVQVTKFWSY-UHFFFAOYSA-N
MW595.10 g/mol
LogP6.25
Rot. Bonds11

About butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate

butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate (PubChem CID 175743473) has the molecular formula C30H35ClN6O5 and a molecular weight of 595.10 g/mol. Its IUPAC name is butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
PubChem CID175743473
Molecular FormulaC30H35ClN6O5
Molecular Weight595.10 g/mol
Exact Mass594.24
IUPAC Namebutyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OCCCC)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C30H35ClN6O5/c1-4-6-17-41-30(39)37-14-8-13-36(15-16-37)22-11-12-25(26(19-22)40-3)34-29-32-20-24(31)28(35-29)42-23-10-7-9-21(18-23)33-27(38)5-2/h5,7,9-12,18-20H,2,4,6,8,13-17H2,1,3H3,(H,33,38)(H,32,34,35)
InChIKeyFUTMLVQVTKFWSY-UHFFFAOYSA-N
XLogP6.25
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335
tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159554290
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
N-[3-[[2-[2-methoxy-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335811

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate (CID 175743473) is butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OCCCC)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FUTMLVQVTKFWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O5/c1-4-6-17-41-30(39)37-14-8-13-36(15-16-37)22-11-12-25(26(19-22)40-3)34-29-32-20-24(31)28(35-29)42-23-10-7-9-21(18-23)33-27(38)5-2/h5,7,9-12,18-20H,2,4,6,8,13-17H2,1,3H3,(H,33,38)(H,32,34,35).
What are the key properties of butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 595.10 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 175743473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).