tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

C26H34N10O3 — CID 59507888

IUPACtert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cn2)CC1
InChIInChI=1S/C26H34N10O3/c1-26(2,3)39-25(37)36-8-6-34(7-9-36)22-5-4-19(17-28-22)31-21-14-20(18-15-29-23(27)30-16-18)32-24(33-21)35-10-12-38-13-11-35/h4-5,14-17H,6-13H2,1-3H3,(H2,27,29,30)(H,31,32,33)
InChIKeyZFNHWSPZNPXJEG-UHFFFAOYSA-N
MW534.63 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 59507888) has the molecular formula C26H34N10O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID59507888
Molecular FormulaC26H34N10O3
Molecular Weight534.63 g/mol
Exact Mass534.28
IUPAC Nametert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cn2)CC1
InChIInChI=1S/C26H34N10O3/c1-26(2,3)39-25(37)36-8-6-34(7-9-36)22-5-4-19(17-28-22)31-21-14-20(18-15-29-23(27)30-16-18)32-24(33-21)35-10-12-38-13-11-35/h4-5,14-17H,6-13H2,1-3H3,(H2,27,29,30)(H,31,32,33)
InChIKeyZFNHWSPZNPXJEG-UHFFFAOYSA-N
XLogP2.55
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 59507888) is tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZFNHWSPZNPXJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10O3/c1-26(2,3)39-25(37)36-8-6-34(7-9-36)22-5-4-19(17-28-22)31-21-14-20(18-15-29-23(27)30-16-18)32-24(33-21)35-10-12-38-13-11-35/h4-5,14-17H,6-13H2,1-3H3,(H2,27,29,30)(H,31,32,33).
What are the key properties of tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59507888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).