N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide

C27H26N6O2S — CID 167040153

IUPACN-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(CSNc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C27H26N6O2S/c1-2-3-25(34)30-21-8-4-19(5-9-21)17-36-32-22-10-6-20(7-11-22)24-16-23-26(31-24)28-18-29-27(23)33-12-14-35-15-13-33/h4-11,16,18,32H,12-15,17H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyDYFAVUFJLNSZEY-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.68
Rot. Bonds7

About N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide

N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide (PubChem CID 167040153) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide
PubChem CID167040153
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC NameN-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(CSNc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C27H26N6O2S/c1-2-3-25(34)30-21-8-4-19(5-9-21)17-36-32-22-10-6-20(7-11-22)24-16-23-26(31-24)28-18-29-27(23)33-12-14-35-15-13-33/h4-11,16,18,32H,12-15,17H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyDYFAVUFJLNSZEY-UHFFFAOYSA-N
XLogP4.68
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
CID 167469014
N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide
CID 172623450
2-(5-tert-butylpyrazin-2-yl)-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 171431506
methane;5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-amine;1-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
CID 163838140
1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide
CID 170609511
7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide
CID 170609531
2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 163751773
(E)-4-(dimethylamino)-N-[2-methyl-4-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]phenyl]but-2-enamide
CID 154988974
1-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 172623708
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]acetamide
CID 164539057
ethane;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 170592841
methane;4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;4-[[(3R)-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 161409547

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide?
The IUPAC name of N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide (CID 167040153) is N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(CSNc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide?
The InChIKey is DYFAVUFJLNSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-2-3-25(34)30-21-8-4-19(5-9-21)17-36-32-22-10-6-20(7-11-22)24-16-23-26(31-24)28-18-29-27(23)33-12-14-35-15-13-33/h4-11,16,18,32H,12-15,17H2,1H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide?
N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide has a molecular weight of 498.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide is sourced from PubChem (CID 167040153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).