tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate

C26H38FN7O2 — CID 155456878

IUPACtert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate
SMILESCn1ncc(-c2nc(NC3CCC(NC4CN(C(=O)OC(C)(C)C)C4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C26H38FN7O2/c1-26(2,3)36-25(35)34-14-19(15-34)30-17-7-9-18(10-8-17)31-24-28-13-21(27)23(32-24)20-12-29-33(4)22(20)11-16-5-6-16/h12-13,16-19,30H,5-11,14-15H2,1-4H3,(H,28,31,32)
InChIKeyDFBRMTMUDLWQBR-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate (PubChem CID 155456878) has the molecular formula C26H38FN7O2 and a molecular weight of 499.64 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate
PubChem CID155456878
Molecular FormulaC26H38FN7O2
Molecular Weight499.64 g/mol
Exact Mass499.31
IUPAC Nametert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate
SMILESCn1ncc(-c2nc(NC3CCC(NC4CN(C(=O)OC(C)(C)C)C4)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C26H38FN7O2/c1-26(2,3)36-25(35)34-14-19(15-34)30-17-7-9-18(10-8-17)31-24-28-13-21(27)23(32-24)20-12-29-33(4)22(20)11-16-5-6-16/h12-13,16-19,30H,5-11,14-15H2,1-4H3,(H,28,31,32)
InChIKeyDFBRMTMUDLWQBR-UHFFFAOYSA-N
XLogP3.90
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethyl]carbamic acid
CID 146345220
5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate
CID 153449851
4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate
CID 153449862
benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate
CID 175690788
7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide
CID 146345211
7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate
CID 153449874
9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate
CID 156817453
benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]carbamate
CID 175690740
7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide
CID 146345200
2-[2-[2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 153449864
[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl] N-benzyl-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 153449902
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate (CID 155456878) is tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate is Cn1ncc(-c2nc(NC3CCC(NC4CN(C(=O)OC(C)(C)C)C4)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate?
The InChIKey is DFBRMTMUDLWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN7O2/c1-26(2,3)36-25(35)34-14-19(15-34)30-17-7-9-18(10-8-17)31-24-28-13-21(27)23(32-24)20-12-29-33(4)22(20)11-16-5-6-16/h12-13,16-19,30H,5-11,14-15H2,1-4H3,(H,28,31,32).
What are the key properties of tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 155456878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).