4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine

C37H37N9O4S — CID 159479227

IUPAC4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESCOc1cc(C2=C(c3ccnc(N[C@@H]4CCCN(S(=O)(=O)c5ccc(-c6cnc(N)c(OC)c6)cc5)C4)n3)N=C(c3ccccc3)C2)cnc1N
InChIInChI=1S/C37H37N9O4S/c1-49-32-17-25(20-41-35(32)38)23-10-12-28(13-11-23)51(47,48)46-16-6-9-27(22-46)43-37-40-15-14-30(45-37)34-29(26-18-33(50-2)36(39)42-21-26)19-31(44-34)24-7-4-3-5-8-24/h3-5,7-8,10-15,17-18,20-21,27H,6,9,16,19,22H2,1-2H3,(H2,38,41)(H2,39,42)(H,40,43,45)/t27-/m1/s1
InChIKeyLWUCFJMQUJRCFI-HHHXNRCGSA-N
MW703.83 g/mol
LogP5.14
Rot. Bonds10

About 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine

4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 159479227) has the molecular formula C37H37N9O4S and a molecular weight of 703.83 g/mol. Its IUPAC name is 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID159479227
Molecular FormulaC37H37N9O4S
Molecular Weight703.83 g/mol
Exact Mass703.27
IUPAC Name4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine
SMILESCOc1cc(C2=C(c3ccnc(N[C@@H]4CCCN(S(=O)(=O)c5ccc(-c6cnc(N)c(OC)c6)cc5)C4)n3)N=C(c3ccccc3)C2)cnc1N
InChIInChI=1S/C37H37N9O4S/c1-49-32-17-25(20-41-35(32)38)23-10-12-28(13-11-23)51(47,48)46-16-6-9-27(22-46)43-37-40-15-14-30(45-37)34-29(26-18-33(50-2)36(39)42-21-26)19-31(44-34)24-7-4-3-5-8-24/h3-5,7-8,10-15,17-18,20-21,27H,6,9,16,19,22H2,1-2H3,(H2,38,41)(H2,39,42)(H,40,43,45)/t27-/m1/s1
InChIKeyLWUCFJMQUJRCFI-HHHXNRCGSA-N
XLogP5.14
TPSA183.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-4-(1H-imidazol-5-yl)pyrimidin-2-amine
CID 141271881
1-[3-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 66591307
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57463166
4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57463152
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
CID 66903312
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903290
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
CID 66903733
N-(1-methylpiperidin-4-yl)-4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine
CID 54586041
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
4-(azepan-1-yl)-N-[1-(1-naphthalen-2-ylsulfonylpiperidin-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904180
[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
CID 59408983
ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
CID 57463195

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine (CID 159479227) is 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine is COc1cc(C2=C(c3ccnc(N[C@@H]4CCCN(S(=O)(=O)c5ccc(-c6cnc(N)c(OC)c6)cc5)C4)n3)N=C(c3ccccc3)C2)cnc1N.
What is the InChIKey of 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is LWUCFJMQUJRCFI-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H37N9O4S/c1-49-32-17-25(20-41-35(32)38)23-10-12-28(13-11-23)51(47,48)46-16-6-9-27(22-46)43-37-40-15-14-30(45-37)34-29(26-18-33(50-2)36(39)42-21-26)19-31(44-34)24-7-4-3-5-8-24/h3-5,7-8,10-15,17-18,20-21,27H,6,9,16,19,22H2,1-2H3,(H2,38,41)(H2,39,42)(H,40,43,45)/t27-/m1/s1.
What are the key properties of 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine?
4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 703.83 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-phenyl-3H-pyrrol-5-yl]-N-[(3R)-1-[4-(6-amino-5-methoxy-3-pyridinyl)phenyl]sulfonylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 159479227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).