4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline

C27H37N7O — CID 172623883

IUPAC4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline
SMILESc1nc(N2CCOCC2)c2cc(-c3ccc(NCC4CCN(C5CCNCC5)CC4)cc3)[nH]c2n1
InChIInChI=1S/C27H37N7O/c1-3-22(29-18-20-7-11-33(12-8-20)23-5-9-28-10-6-23)4-2-21(1)25-17-24-26(32-25)30-19-31-27(24)34-13-15-35-16-14-34/h1-4,17,19-20,23,28-29H,5-16,18H2,(H,30,31,32)
InChIKeyXGHIYLQKPZOIBA-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.34
Rot. Bonds6

About 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline

4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline (PubChem CID 172623883) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline
PubChem CID172623883
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline
SMILESc1nc(N2CCOCC2)c2cc(-c3ccc(NCC4CCN(C5CCNCC5)CC4)cc3)[nH]c2n1
InChIInChI=1S/C27H37N7O/c1-3-22(29-18-20-7-11-33(12-8-20)23-5-9-28-10-6-23)4-2-21(1)25-17-24-26(32-25)30-19-31-27(24)34-13-15-35-16-14-34/h1-4,17,19-20,23,28-29H,5-16,18H2,(H,30,31,32)
InChIKeyXGHIYLQKPZOIBA-UHFFFAOYSA-N
XLogP3.34
TPSA81.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
CID 171431535
1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 172623777
6-morpholin-4-yl-N-(piperidin-4-ylmethyl)pyridin-3-amine
CID 79708177
4-[6-(1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 172556651
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
1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172623778
1-[4-[(3R)-3-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 172623516
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
1-[3-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
CID 164539293
2-(5-tert-butylpyrazin-2-yl)-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 171431506

Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline?
The IUPAC name of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline (CID 172623883) is 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline.
What is the SMILES notation for 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline?
The canonical SMILES for 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline is c1nc(N2CCOCC2)c2cc(-c3ccc(NCC4CCN(C5CCNCC5)CC4)cc3)[nH]c2n1.
What is the InChIKey of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline?
The InChIKey is XGHIYLQKPZOIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O/c1-3-22(29-18-20-7-11-33(12-8-20)23-5-9-28-10-6-23)4-2-21(1)25-17-24-26(32-25)30-19-31-27(24)34-13-15-35-16-14-34/h1-4,17,19-20,23,28-29H,5-16,18H2,(H,30,31,32).
What are the key properties of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline?
4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline has a molecular weight of 475.64 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline is sourced from PubChem (CID 172623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).