tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate

C23H29N7O2 — CID 137445100

IUPACtert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)C(NC(=O)OC(C)(C)C)CCCC4)n2)cn1
InChIInChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)29-18-8-6-5-7-15-11-20(25-13-17(15)18)19-9-10-24-21(28-19)27-16-12-26-30(4)14-16/h9-14,18H,5-8H2,1-4H3,(H,29,31)(H,24,27,28)
InChIKeyQCCRUFRSHRVDRT-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate

tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate (PubChem CID 137445100) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
PubChem CID137445100
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Nametert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)C(NC(=O)OC(C)(C)C)CCCC4)n2)cn1
InChIInChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)29-18-8-6-5-7-15-11-20(25-13-17(15)18)19-9-10-24-21(28-19)27-16-12-26-30(4)14-16/h9-14,18H,5-8H2,1-4H3,(H,29,31)(H,24,27,28)
InChIKeyQCCRUFRSHRVDRT-UHFFFAOYSA-N
XLogP4.31
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate (CID 137445100) is tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate is Cn1cc(Nc2nccc(-c3cc4c(cn3)C(NC(=O)OC(C)(C)C)CCCC4)n2)cn1.
What is the InChIKey of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate?
The InChIKey is QCCRUFRSHRVDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-23(2,3)32-22(31)29-18-8-6-5-7-15-11-20(25-13-17(15)18)19-9-10-24-21(28-19)27-16-12-26-30(4)14-16/h9-14,18H,5-8H2,1-4H3,(H,29,31)(H,24,27,28).
What are the key properties of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate?
tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate has a molecular weight of 435.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate is sourced from PubChem (CID 137445100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).