N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

C26H30N6O — CID 171431535

IUPACN-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
SMILESCC(C)(C)c1ccnc(CNc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)c1
InChIInChI=1S/C26H30N6O/c1-26(2,3)19-8-9-27-21(14-19)16-28-20-6-4-18(5-7-20)23-15-22-24(31-23)29-17-30-25(22)32-10-12-33-13-11-32/h4-9,14-15,17,28H,10-13,16H2,1-3H3,(H,29,30,31)
InChIKeyGOJVSVIUTRSFEK-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.77
Rot. Bonds5

About N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (PubChem CID 171431535) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.

Molecular Properties

Compound NameN-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
PubChem CID171431535
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC NameN-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
SMILESCC(C)(C)c1ccnc(CNc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)c1
InChIInChI=1S/C26H30N6O/c1-26(2,3)19-8-9-27-21(14-19)16-28-20-6-4-18(5-7-20)23-15-22-24(31-23)29-17-30-25(22)32-10-12-33-13-11-32/h4-9,14-15,17,28H,10-13,16H2,1-3H3,(H,29,30,31)
InChIKeyGOJVSVIUTRSFEK-UHFFFAOYSA-N
XLogP4.77
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide
CID 164539255
2-(5-tert-butylpyrazin-2-yl)-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 171431506
4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline
CID 172623883
4-[6-(1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 172556651
ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
CID 167469014
2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide
CID 171431566
4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline
CID 172623765
4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 170609418
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
N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide
CID 167040153
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
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide
CID 167122293

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
The IUPAC name of N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (CID 171431535) is N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.
What is the SMILES notation for N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
The canonical SMILES for N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is CC(C)(C)c1ccnc(CNc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)c1.
What is the InChIKey of N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
The InChIKey is GOJVSVIUTRSFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-26(2,3)19-8-9-27-21(14-19)16-28-20-6-4-18(5-7-20)23-15-22-24(31-23)29-17-30-25(22)32-10-12-33-13-11-32/h4-9,14-15,17,28H,10-13,16H2,1-3H3,(H,29,30,31).
What are the key properties of N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?
N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline has a molecular weight of 442.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is sourced from PubChem (CID 171431535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).