tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate

C26H35N7O2 — CID 118139817

IUPACtert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N7O2/c1-18-14-19(6-7-20(18)15-28-25(34)35-26(2,3)4)23-8-11-27-24(31-23)30-21-16-29-33(17-21)22-9-12-32(5)13-10-22/h6-8,11,14,16-17,22H,9-10,12-13,15H2,1-5H3,(H,28,34)(H,27,30,31)
InChIKeyFWUOEYJOWMSFGT-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 118139817) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID118139817
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Nametert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N7O2/c1-18-14-19(6-7-20(18)15-28-25(34)35-26(2,3)4)23-8-11-27-24(31-23)30-21-16-29-33(17-21)22-9-12-32(5)13-10-22/h6-8,11,14,16-17,22H,9-10,12-13,15H2,1-5H3,(H,28,34)(H,27,30,31)
InChIKeyFWUOEYJOWMSFGT-UHFFFAOYSA-N
XLogP4.68
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 118139817) is tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate is Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is FWUOEYJOWMSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-18-14-19(6-7-20(18)15-28-25(34)35-26(2,3)4)23-8-11-27-24(31-23)30-21-16-29-33(17-21)22-9-12-32(5)13-10-22/h6-8,11,14,16-17,22H,9-10,12-13,15H2,1-5H3,(H,28,34)(H,27,30,31).
What are the key properties of tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 118139817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).