US11834453, Example 197

C26H26N8O3 — CID 167318830

IUPAC(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4C[C@H]([C@H](C4)OC)O)OC5=CC6=C(C=C5)N(C=N6)C
InChIInChI=1S/C26H26N8O3/c1-15-8-16(4-7-22(15)37-17-5-6-20-18(9-17)30-14-33(20)2)31-25-24-19(28-13-29-25)10-27-26(32-24)34-11-21(35)23(12-34)36-3/h4-10,13-14,21,23,35H,11-12H2,1-3H3,(H,28,29,31)/t21-,23+/m1/s1
InChIKeyTUMFSYQOGHILKG-GGAORHGYSA-N
MW498.50 g/mol
LogP2.70
Rot. Bonds6

About US11834453, Example 197

US11834453, Example 197 (PubChem CID 167318830) has the molecular formula C26H26N8O3 and a molecular weight of 498.50 g/mol. Its IUPAC name is (3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound NameUS11834453, Example 197
PubChem CID167318830
Molecular FormulaC26H26N8O3
Molecular Weight498.50 g/mol
Exact Mass498.21
IUPAC Name(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4C[C@H]([C@H](C4)OC)O)OC5=CC6=C(C=C5)N(C=N6)C
InChIInChI=1S/C26H26N8O3/c1-15-8-16(4-7-22(15)37-17-5-6-20-18(9-17)30-14-33(20)2)31-25-24-19(28-13-29-25)10-27-26(32-24)34-11-21(35)23(12-34)36-3/h4-10,13-14,21,23,35H,11-12H2,1-3H3,(H,28,29,31)/t21-,23+/m1/s1
InChIKeyTUMFSYQOGHILKG-GGAORHGYSA-N
XLogP2.70
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity765

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Crenolanib
CID 10366136
N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
2-Aminobenzimidazole, 12
CID 17755723
N-(1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330185
CP-673451
CID 10158940
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol
CID 126638103
5-{2-[4-(3H-Benzimidazol-4-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline
CID 10150796
6-Methoxy-3,4-dimethyl-1-(2-methyl-3-pyridinyl)-8-phenylmethoxyimidazo[1,5-a]quinoxaline
CID 49821394
Indole deriv. 15
CID 5330184
4-Amino-2-(3-{2-ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenol
CID 44274929
4-Amino-2-(3-{2-ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenol
CID 44275239
7-(5,6-Dimethoxy-2-pyridin-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 76311133

Frequently Asked Questions

What is the IUPAC name of US11834453, Example 197?
The IUPAC name of US11834453, Example 197 (CID 167318830) is (3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for US11834453, Example 197?
The canonical SMILES for US11834453, Example 197 is CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4C[C@H]([C@H](C4)OC)O)OC5=CC6=C(C=C5)N(C=N6)C.
What is the InChIKey of US11834453, Example 197?
The InChIKey is TUMFSYQOGHILKG-GGAORHGYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-15-8-16(4-7-22(15)37-17-5-6-20-18(9-17)30-14-33(20)2)31-25-24-19(28-13-29-25)10-27-26(32-24)34-11-21(35)23(12-34)36-3/h4-10,13-14,21,23,35H,11-12H2,1-3H3,(H,28,29,31)/t21-,23+/m1/s1.
What are the key properties of US11834453, Example 197?
US11834453, Example 197 has a molecular weight of 498.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US11834453, Example 197 is sourced from PubChem (CID 167318830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).