(4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine

C22H31N9 — CID 130372468

IUPAC(4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine
SMILESCN1C=C(C2=CC[C@H]3NN=C(C4=CC(N5CCC6NCC=N[C@H]6C5)=NCN4)[C@H]3C2)CN1
InChIInChI=1S/C22H31N9/c1-30-11-15(10-27-30)14-2-3-17-16(8-14)22(29-28-17)19-9-21(26-13-25-19)31-7-4-18-20(12-31)24-6-5-23-18/h2,6,9,11,16-18,20,23,25,27-28H,3-5,7-8,10,12-13H2,1H3/t16-,17+,18?,20-/m0/s1
InChIKeyZPNZTDAKCQIEGE-WMWLNJEOSA-N
MW421.55 g/mol
LogP-0.06
Rot. Bonds2

About (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine

(4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine (PubChem CID 130372468) has the molecular formula C22H31N9 and a molecular weight of 421.55 g/mol. Its IUPAC name is (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name(4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine
PubChem CID130372468
Molecular FormulaC22H31N9
Molecular Weight421.55 g/mol
Exact Mass421.27
IUPAC Name(4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine
SMILESCN1C=C(C2=CC[C@H]3NN=C(C4=CC(N5CCC6NCC=N[C@H]6C5)=NCN4)[C@H]3C2)CN1
InChIInChI=1S/C22H31N9/c1-30-11-15(10-27-30)14-2-3-17-16(8-14)22(29-28-17)19-9-21(26-13-25-19)31-7-4-18-20(12-31)24-6-5-23-18/h2,6,9,11,16-18,20,23,25,27-28H,3-5,7-8,10,12-13H2,1H3/t16-,17+,18?,20-/m0/s1
InChIKeyZPNZTDAKCQIEGE-WMWLNJEOSA-N
XLogP-0.06
TPSA91.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine?
The IUPAC name of (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine (CID 130372468) is (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine.
What is the SMILES notation for (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine?
The canonical SMILES for (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine is CN1C=C(C2=CC[C@H]3NN=C(C4=CC(N5CCC6NCC=N[C@H]6C5)=NCN4)[C@H]3C2)CN1.
What is the InChIKey of (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine?
The InChIKey is ZPNZTDAKCQIEGE-WMWLNJEOSA-N. The full InChI is InChI=1S/C22H31N9/c1-30-11-15(10-27-30)14-2-3-17-16(8-14)22(29-28-17)19-9-21(26-13-25-19)31-7-4-18-20(12-31)24-6-5-23-18/h2,6,9,11,16-18,20,23,25,27-28H,3-5,7-8,10,12-13H2,1H3/t16-,17+,18?,20-/m0/s1.
What are the key properties of (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine?
(4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine has a molecular weight of 421.55 g/mol, XLogP of -0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-[6-[(3aS,7aR)-5-(2-methyl-1,5-dihydropyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-indazol-3-yl]-1,2-dihydropyrimidin-4-yl]-2,4a,5,7,8,8a-hexahydro-1H-pyrido[3,4-b]pyrazine is sourced from PubChem (CID 130372468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).