tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate

C32H40Cl2N5O3P — CID 163463687

IUPACtert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)C1
InChIInChI=1S/C32H40Cl2N5O3P/c1-31(2,3)42-28(40)16-21-18-32(19-21)12-14-39(15-13-32)26-11-10-22(17-23(26)33)36-30-35-20-24(34)29(38-30)37-25-8-6-7-9-27(25)43(4,5)41/h6-11,17,20-21H,12-16,18-19H2,1-5H3,(H2,35,36,37,38)
InChIKeyUUXXEXDEGZARQH-UHFFFAOYSA-N
MW644.58 g/mol
LogP8.25
Rot. Bonds8

About tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate

tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate (PubChem CID 163463687) has the molecular formula C32H40Cl2N5O3P and a molecular weight of 644.58 g/mol. Its IUPAC name is tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
PubChem CID163463687
Molecular FormulaC32H40Cl2N5O3P
Molecular Weight644.58 g/mol
Exact Mass643.22
IUPAC Nametert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)C1
InChIInChI=1S/C32H40Cl2N5O3P/c1-31(2,3)42-28(40)16-21-18-32(19-21)12-14-39(15-13-32)26-11-10-22(17-23(26)33)36-30-35-20-24(34)29(38-30)37-25-8-6-7-9-27(25)43(4,5)41/h6-11,17,20-21H,12-16,18-19H2,1-5H3,(H2,35,36,37,38)
InChIKeyUUXXEXDEGZARQH-UHFFFAOYSA-N
XLogP8.25
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.58
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
2-N-[3-amino-4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]phenyl]-2-methylprop-2-enamide;2-methylprop-2-enoyl chloride
CID 164954256
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163733163
2-N-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771628
1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone
CID 175382014
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856611
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate (CID 163463687) is tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate is CC(C)(C)OC(=O)CC1CC2(CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)C1.
What is the InChIKey of tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?
The InChIKey is UUXXEXDEGZARQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N5O3P/c1-31(2,3)42-28(40)16-21-18-32(19-21)12-14-39(15-13-32)26-11-10-22(17-23(26)33)36-30-35-20-24(34)29(38-30)37-25-8-6-7-9-27(25)43(4,5)41/h6-11,17,20-21H,12-16,18-19H2,1-5H3,(H2,35,36,37,38).
What are the key properties of tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?
tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate has a molecular weight of 644.58 g/mol, XLogP of 8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate is sourced from PubChem (CID 163463687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).