N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C25H29FN8O4S — CID 164625914

IUPACN-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(NCc2cccnc2N(C)S(C)(=O)=O)c2c(F)c[nH]c2n1
InChIInChI=1S/C25H29FN8O4S/c1-33(39(3,35)36)24-16(5-4-8-27-24)14-28-22-21-18(26)15-29-23(21)32-25(31-22)30-19-7-6-17(13-20(19)37-2)34-9-11-38-12-10-34/h4-8,13,15H,9-12,14H2,1-3H3,(H3,28,29,30,31,32)
InChIKeyBCWVCGBBXYZAKV-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.09
Rot. Bonds9

About N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 164625914) has the molecular formula C25H29FN8O4S and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID164625914
Molecular FormulaC25H29FN8O4S
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC NameN-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(NCc2cccnc2N(C)S(C)(=O)=O)c2c(F)c[nH]c2n1
InChIInChI=1S/C25H29FN8O4S/c1-33(39(3,35)36)24-16(5-4-8-27-24)14-28-22-21-18(26)15-29-23(21)32-25(31-22)30-19-7-6-17(13-20(19)37-2)34-9-11-38-12-10-34/h4-8,13,15H,9-12,14H2,1-3H3,(H3,28,29,30,31,32)
InChIKeyBCWVCGBBXYZAKV-UHFFFAOYSA-N
XLogP3.09
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide
CID 44252884
Mps1-IN-1
CID 25195352
4-fluoro-2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218604
N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581765
6-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-purine-2,6-diamine
CID 69180122
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-4-amine
CID 118735323
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
N-[2-[[[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 56953221
3-(2-morpholin-4-ylethoxy)-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60154736
N6-cyclohexyl-N2-[2-methoxy-4-[4-(2-pyridylmethyl)piperazin-1-yl]phenyl]-9H-purine-2,6-diamine
CID 68749727
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
CID 69181135
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 164625914) is N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1nc(NCc2cccnc2N(C)S(C)(=O)=O)c2c(F)c[nH]c2n1.
What is the InChIKey of N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is BCWVCGBBXYZAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O4S/c1-33(39(3,35)36)24-16(5-4-8-27-24)14-28-22-21-18(26)15-29-23(21)32-25(31-22)30-19-7-6-17(13-20(19)37-2)34-9-11-38-12-10-34/h4-8,13,15H,9-12,14H2,1-3H3,(H3,28,29,30,31,32).
What are the key properties of N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 556.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-fluoro-2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 164625914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).