(3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine

C24H27N11O2 — CID 162644971

IUPAC(3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine
SMILESCc1nnc(-c2nn(C)c3ccc(Nc4nccc(-n5cc(N[C@@H]6CCOC[C@@H]6N)c(C)n5)n4)cc23)o1
InChIInChI=1S/C24H27N11O2/c1-13-19(28-18-7-9-36-12-17(18)25)11-35(32-13)21-6-8-26-24(29-21)27-15-4-5-20-16(10-15)22(33-34(20)3)23-31-30-14(2)37-23/h4-6,8,10-11,17-18,28H,7,9,12,25H2,1-3H3,(H,26,27,29)/t17-,18+/m0/s1
InChIKeyHXUJMGJEVIFQIT-ZWKOTPCHSA-N
MW501.56 g/mol
LogP2.49
Rot. Bonds6

About (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine

(3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine (PubChem CID 162644971) has the molecular formula C24H27N11O2 and a molecular weight of 501.56 g/mol. Its IUPAC name is (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine.

Molecular Properties

Compound Name(3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine
PubChem CID162644971
Molecular FormulaC24H27N11O2
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Name(3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine
SMILESCc1nnc(-c2nn(C)c3ccc(Nc4nccc(-n5cc(N[C@@H]6CCOC[C@@H]6N)c(C)n5)n4)cc23)o1
InChIInChI=1S/C24H27N11O2/c1-13-19(28-18-7-9-36-12-17(18)25)11-35(32-13)21-6-8-26-24(29-21)27-15-4-5-20-16(10-15)22(33-34(20)3)23-31-30-14(2)37-23/h4-6,8,10-11,17-18,28H,7,9,12,25H2,1-3H3,(H,26,27,29)/t17-,18+/m0/s1
InChIKeyHXUJMGJEVIFQIT-ZWKOTPCHSA-N
XLogP2.49
TPSA159.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine?
The IUPAC name of (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine (CID 162644971) is (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine.
What is the SMILES notation for (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine?
The canonical SMILES for (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine is Cc1nnc(-c2nn(C)c3ccc(Nc4nccc(-n5cc(N[C@@H]6CCOC[C@@H]6N)c(C)n5)n4)cc23)o1.
What is the InChIKey of (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine?
The InChIKey is HXUJMGJEVIFQIT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H27N11O2/c1-13-19(28-18-7-9-36-12-17(18)25)11-35(32-13)21-6-8-26-24(29-21)27-15-4-5-20-16(10-15)22(33-34(20)3)23-31-30-14(2)37-23/h4-6,8,10-11,17-18,28H,7,9,12,25H2,1-3H3,(H,26,27,29)/t17-,18+/m0/s1.
What are the key properties of (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine?
(3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine has a molecular weight of 501.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-[3-methyl-1-[2-[[1-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)indazol-5-yl]amino]pyrimidin-4-yl]pyrazol-4-yl]oxane-3,4-diamine is sourced from PubChem (CID 162644971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).