N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H26ClN5O — CID 69181764

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN5O/c1-17(19-6-8-21(26)9-7-19)29-24-22-14-23(30-25(22)28-16-27-24)20-4-2-18(3-5-20)15-31-10-12-32-13-11-31/h2-9,14,16-17H,10-13,15H2,1H3,(H2,27,28,29,30)/t17-/m1/s1
InChIKeyYXFDPDFSIRHFGA-QGZVFWFLSA-N
MW447.97 g/mol
LogP5.28
Rot. Bonds6

About N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69181764) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69181764
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN5O/c1-17(19-6-8-21(26)9-7-19)29-24-22-14-23(30-25(22)28-16-27-24)20-4-2-18(3-5-20)15-31-10-12-32-13-11-31/h2-9,14,16-17H,10-13,15H2,1H3,(H2,27,28,29,30)/t17-/m1/s1
InChIKeyYXFDPDFSIRHFGA-QGZVFWFLSA-N
XLogP5.28
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 69181764) is N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YXFDPDFSIRHFGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-17(19-6-8-21(26)9-7-19)29-24-22-14-23(30-25(22)28-16-27-24)20-4-2-18(3-5-20)15-31-10-12-32-13-11-31/h2-9,14,16-17H,10-13,15H2,1H3,(H2,27,28,29,30)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.97 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69181764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).