tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C28H36N8O4 — CID 139373457

IUPACtert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccnc2OC2CC2)nc2c(C(=O)NC3CC3N3CCCC3)cnn12
InChIInChI=1S/C28H36N8O4/c1-28(2,3)40-27(38)34(4)23-15-22(31-19-8-7-11-29-26(19)39-17-9-10-17)33-24-18(16-30-36(23)24)25(37)32-20-14-21(20)35-12-5-6-13-35/h7-8,11,15-17,20-21H,5-6,9-10,12-14H2,1-4H3,(H,31,33)(H,32,37)
InChIKeyFZKOIJPRYYMOGH-UHFFFAOYSA-N
MW548.65 g/mol
LogP3.75
Rot. Bonds8

About tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 139373457) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID139373457
Molecular FormulaC28H36N8O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Nametert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccnc2OC2CC2)nc2c(C(=O)NC3CC3N3CCCC3)cnn12
InChIInChI=1S/C28H36N8O4/c1-28(2,3)40-27(38)34(4)23-15-22(31-19-8-7-11-29-26(19)39-17-9-10-17)33-24-18(16-30-36(23)24)25(37)32-20-14-21(20)35-12-5-6-13-35/h7-8,11,15-17,20-21H,5-6,9-10,12-14H2,1-4H3,(H,31,33)(H,32,37)
InChIKeyFZKOIJPRYYMOGH-UHFFFAOYSA-N
XLogP3.75
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 139373457) is tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccnc2OC2CC2)nc2c(C(=O)NC3CC3N3CCCC3)cnn12.
What is the InChIKey of tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is FZKOIJPRYYMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-28(2,3)40-27(38)34(4)23-15-22(31-19-8-7-11-29-26(19)39-17-9-10-17)33-24-18(16-30-36(23)24)25(37)32-20-14-21(20)35-12-5-6-13-35/h7-8,11,15-17,20-21H,5-6,9-10,12-14H2,1-4H3,(H,31,33)(H,32,37).
What are the key properties of tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 548.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-cyclopropyloxy-3-pyridinyl)amino]-3-[(2-pyrrolidin-1-ylcyclopropyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 139373457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).