tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C27H34FN7O5 — CID 146559309

IUPACtert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)C3)c2=O)nc2c(C(=O)NC3CC[C@@H](O)C3)cnn12
InChIInChI=1S/C27H34FN7O5/c1-27(2,3)40-26(39)33(4)22-13-21(31-20-6-5-9-34(25(20)38)17-10-15(28)11-17)32-23-19(14-29-35(22)23)24(37)30-16-7-8-18(36)12-16/h5-6,9,13-18,36H,7-8,10-12H2,1-4H3,(H,30,37)(H,31,32)/t15?,16?,17?,18-/m1/s1
InChIKeyVRULRCPBAMJSSB-VHYNJHTPSA-N
MW555.61 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146559309) has the molecular formula C27H34FN7O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID146559309
Molecular FormulaC27H34FN7O5
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Nametert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)C3)c2=O)nc2c(C(=O)NC3CC[C@@H](O)C3)cnn12
InChIInChI=1S/C27H34FN7O5/c1-27(2,3)40-26(39)33(4)22-13-21(31-20-6-5-9-34(25(20)38)17-10-15(28)11-17)32-23-19(14-29-35(22)23)24(37)30-16-7-8-18(36)12-16/h5-6,9,13-18,36H,7-8,10-12H2,1-4H3,(H,30,37)(H,31,32)/t15?,16?,17?,18-/m1/s1
InChIKeyVRULRCPBAMJSSB-VHYNJHTPSA-N
XLogP3.32
TPSA143.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146559309) is tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)C3)c2=O)nc2c(C(=O)NC3CC[C@@H](O)C3)cnn12.
What is the InChIKey of tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is VRULRCPBAMJSSB-VHYNJHTPSA-N. The full InChI is InChI=1S/C27H34FN7O5/c1-27(2,3)40-26(39)33(4)22-13-21(31-20-6-5-9-34(25(20)38)17-10-15(28)11-17)32-23-19(14-29-35(22)23)24(37)30-16-7-8-18(36)12-16/h5-6,9,13-18,36H,7-8,10-12H2,1-4H3,(H,30,37)(H,31,32)/t15?,16?,17?,18-/m1/s1.
What are the key properties of tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 555.61 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146559309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).