4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C29H34FN8O3+ — CID 123884668

IUPAC4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C29H33FN8O3/c1-40-25-17-20(37-10-7-19(8-11-37)38-12-14-41-15-13-38)3-5-23(25)34-29-35-27-22(6-9-32-27)28(36-29)33-24-16-18(30)2-4-21(24)26(31)39/h2-6,9,16-17,19H,7-8,10-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36)/p+1
InChIKeyCZGJMJPXIDRQAA-UHFFFAOYSA-O
MW561.64 g/mol
LogP3.41
Rot. Bonds8

About 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123884668) has the molecular formula C29H34FN8O3+ and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
PubChem CID123884668
Molecular FormulaC29H34FN8O3+
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2[nH+]1
InChIInChI=1S/C29H33FN8O3/c1-40-25-17-20(37-10-7-19(8-11-37)38-12-14-41-15-13-38)3-5-23(25)34-29-35-27-22(6-9-32-27)28(36-29)33-24-16-18(30)2-4-21(24)26(31)39/h2-6,9,16-17,19H,7-8,10-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36)/p+1
InChIKeyCZGJMJPXIDRQAA-UHFFFAOYSA-O
XLogP3.41
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Vs-4718
CID 25073775
2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
CID 25211574
2-{[2-({5-[2-(dimethylamino)acetamido]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25211676
2-{[2-({1-[2-(dimethylamino)acetyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218590
2-fluoro-6-{[2-({6-methoxy-1-[2-(piperidin-1-yl)acetyl]-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218591
2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123884668) is 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.
What is the SMILES notation for 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The canonical SMILES for 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2[nH+]1.
What is the InChIKey of 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The InChIKey is CZGJMJPXIDRQAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33FN8O3/c1-40-25-17-20(37-10-7-19(8-11-37)38-12-14-41-15-13-38)3-5-23(25)34-29-35-27-22(6-9-32-27)28(36-29)33-24-16-18(30)2-4-21(24)26(31)39/h2-6,9,16-17,19H,7-8,10-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36)/p+1.
What are the key properties of 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?
4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 561.64 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123884668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).