6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide

C20H27N9O2 — CID 155595020

IUPAC6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2ncc(C#N)cn2)cc1NC[C@@H]1C(C)CNCCOC1C
InChIInChI=1S/C20H27N9O2/c1-12-8-23-4-5-31-13(2)15(12)11-24-16-6-17(28-29-18(16)19(30)22-3)27-20-25-9-14(7-21)10-26-20/h6,9-10,12-13,15,23H,4-5,8,11H2,1-3H3,(H,22,30)(H2,24,25,26,27,28)/t12?,13?,15-/m1/s1
InChIKeyHALQERCQJMUTRY-SSDMNJCBSA-N
MW425.50 g/mol
LogP0.91
Rot. Bonds6

About 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide

6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide (PubChem CID 155595020) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide
PubChem CID155595020
Molecular FormulaC20H27N9O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2ncc(C#N)cn2)cc1NC[C@@H]1C(C)CNCCOC1C
InChIInChI=1S/C20H27N9O2/c1-12-8-23-4-5-31-13(2)15(12)11-24-16-6-17(28-29-18(16)19(30)22-3)27-20-25-9-14(7-21)10-26-20/h6,9-10,12-13,15,23H,4-5,8,11H2,1-3H3,(H,22,30)(H2,24,25,26,27,28)/t12?,13?,15-/m1/s1
InChIKeyHALQERCQJMUTRY-SSDMNJCBSA-N
XLogP0.91
TPSA149.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide (CID 155595020) is 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(Nc2ncc(C#N)cn2)cc1NC[C@@H]1C(C)CNCCOC1C.
What is the InChIKey of 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide?
The InChIKey is HALQERCQJMUTRY-SSDMNJCBSA-N. The full InChI is InChI=1S/C20H27N9O2/c1-12-8-23-4-5-31-13(2)15(12)11-24-16-6-17(28-29-18(16)19(30)22-3)27-20-25-9-14(7-21)10-26-20/h6,9-10,12-13,15,23H,4-5,8,11H2,1-3H3,(H,22,30)(H2,24,25,26,27,28)/t12?,13?,15-/m1/s1.
What are the key properties of 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide?
6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyanopyrimidin-2-yl)amino]-4-[[(7S)-6,8-dimethyl-1,4-oxazocan-7-yl]methylamino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 155595020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).