tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C20H25ClN6O3 — CID 66742401

IUPACtert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCn1nc(Cl)cc(Nc2ccc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cn2)c1=O
InChIInChI=1S/C20H25ClN6O3/c1-19(2,3)30-18(29)27-11-20(12-27)9-26(10-20)13-5-6-16(22-8-13)23-14-7-15(21)24-25(4)17(14)28/h5-8H,9-12H2,1-4H3,(H,22,23)
InChIKeySMSYRODLULBLQX-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 66742401) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID66742401
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCn1nc(Cl)cc(Nc2ccc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cn2)c1=O
InChIInChI=1S/C20H25ClN6O3/c1-19(2,3)30-18(29)27-11-20(12-27)9-26(10-20)13-5-6-16(22-8-13)23-14-7-15(21)24-25(4)17(14)28/h5-8H,9-12H2,1-4H3,(H,22,23)
InChIKeySMSYRODLULBLQX-UHFFFAOYSA-N
XLogP2.63
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 66742401) is tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is Cn1nc(Cl)cc(Nc2ccc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cn2)c1=O.
What is the InChIKey of tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is SMSYRODLULBLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3/c1-19(2,3)30-18(29)27-11-20(12-27)9-26(10-20)13-5-6-16(22-8-13)23-14-7-15(21)24-25(4)17(14)28/h5-8H,9-12H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 66742401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).