tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate

C33H40FN9O4 — CID 66810737

IUPACtert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnc(C(C)(C)C)nc4N4CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)ccn2)cn1
InChIInChI=1S/C33H40FN9O4/c1-32(2,3)29-36-19-27(28(40-29)42-12-14-43(15-13-42)31(45)47-33(4,5)6)39-30(44)38-25-9-8-22(16-24(25)34)46-23-10-11-35-26(17-23)21-18-37-41(7)20-21/h8-11,16-20H,12-15H2,1-7H3,(H2,38,39,44)
InChIKeySIQIQFFDWJSODM-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.20
Rot. Bonds6

About tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66810737) has the molecular formula C33H40FN9O4 and a molecular weight of 645.74 g/mol. Its IUPAC name is tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66810737
Molecular FormulaC33H40FN9O4
Molecular Weight645.74 g/mol
Exact Mass645.32
IUPAC Nametert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnc(C(C)(C)C)nc4N4CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)ccn2)cn1
InChIInChI=1S/C33H40FN9O4/c1-32(2,3)29-36-19-27(28(40-29)42-12-14-43(15-13-42)31(45)47-33(4,5)6)39-30(44)38-25-9-8-22(16-24(25)34)46-23-10-11-35-26(17-23)21-18-37-41(7)20-21/h8-11,16-20H,12-15H2,1-7H3,(H2,38,39,44)
InChIKeySIQIQFFDWJSODM-UHFFFAOYSA-N
XLogP6.20
TPSA139.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 66810737) is tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cnc(C(C)(C)C)nc4N4CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)ccn2)cn1.
What is the InChIKey of tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SIQIQFFDWJSODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN9O4/c1-32(2,3)29-36-19-27(28(40-29)42-12-14-43(15-13-42)31(45)47-33(4,5)6)39-30(44)38-25-9-8-22(16-24(25)34)46-23-10-11-35-26(17-23)21-18-37-41(7)20-21/h8-11,16-20H,12-15H2,1-7H3,(H2,38,39,44).
What are the key properties of tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 645.74 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-tert-butyl-5-[[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66810737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).