[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol

C25H32N6O4 — CID 137362811

IUPAC[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCCC4)c2)cc(OC)c1OC
InChIInChI=1S/C25H32N6O4/c1-33-20-11-17(12-21(34-2)23(20)35-3)30-13-22(26-15-30)28-25-27-19-9-5-4-8-18(19)24(29-25)31-10-6-7-16(31)14-32/h11-13,15-16,32H,4-10,14H2,1-3H3,(H,27,28,29)/t16-/m0/s1
InChIKeyVVTWKDHCHDYGQJ-INIZCTEOSA-N
MW480.57 g/mol
LogP3.27
Rot. Bonds8

About [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137362811) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137362811
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCCC4)c2)cc(OC)c1OC
InChIInChI=1S/C25H32N6O4/c1-33-20-11-17(12-21(34-2)23(20)35-3)30-13-22(26-15-30)28-25-27-19-9-5-4-8-18(19)24(29-25)31-10-6-7-16(31)14-32/h11-13,15-16,32H,4-10,14H2,1-3H3,(H,27,28,29)/t16-/m0/s1
InChIKeyVVTWKDHCHDYGQJ-INIZCTEOSA-N
XLogP3.27
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 137362811) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CCCC4)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is VVTWKDHCHDYGQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-33-20-11-17(12-21(34-2)23(20)35-3)30-13-22(26-15-30)28-25-27-19-9-5-4-8-18(19)24(29-25)31-10-6-7-16(31)14-32/h11-13,15-16,32H,4-10,14H2,1-3H3,(H,27,28,29)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 480.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137362811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).