tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C30H37N9O2 — CID 59327335

IUPACtert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(Nc4ccc(C5=NCCCN5)cc4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C30H37N9O2/c1-30(2,3)41-29(40)38-14-5-7-21(19-38)25-15-26(35-23-10-8-20(9-11-23)27-31-12-6-13-32-27)39-28(36-25)24(17-34-39)22-16-33-37(4)18-22/h8-11,15-18,21,35H,5-7,12-14,19H2,1-4H3,(H,31,32)
InChIKeyUKTMTMTVPMAIJP-UHFFFAOYSA-N
MW555.69 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59327335) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID59327335
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Nametert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(Nc4ccc(C5=NCCCN5)cc4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C30H37N9O2/c1-30(2,3)41-29(40)38-14-5-7-21(19-38)25-15-26(35-23-10-8-20(9-11-23)27-31-12-6-13-32-27)39-28(36-25)24(17-34-39)22-16-33-37(4)18-22/h8-11,15-18,21,35H,5-7,12-14,19H2,1-4H3,(H,31,32)
InChIKeyUKTMTMTVPMAIJP-UHFFFAOYSA-N
XLogP4.73
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 59327335) is tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(Nc4ccc(C5=NCCCN5)cc4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is UKTMTMTVPMAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-30(2,3)41-29(40)38-14-5-7-21(19-38)25-15-26(35-23-10-8-20(9-11-23)27-31-12-6-13-32-27)39-28(36-25)24(17-34-39)22-16-33-37(4)18-22/h8-11,15-18,21,35H,5-7,12-14,19H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 555.69 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59327335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).