N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

C27H30ClN5O2 — CID 143712121

IUPACN-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncc(OCCN3CCOCC3)cc12
InChIInChI=1S/C27H30ClN5O2/c1-19-21(4-7-26(32-19)29-16-20-2-5-23(28)6-3-20)14-22-17-30-27-25(22)15-24(18-31-27)35-13-10-33-8-11-34-12-9-33/h2-7,15,17-18H,8-14,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyRGEMOWKTNQFOPE-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.83
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine

N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (PubChem CID 143712121) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
PubChem CID143712121
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC NameN-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncc(OCCN3CCOCC3)cc12
InChIInChI=1S/C27H30ClN5O2/c1-19-21(4-7-26(32-19)29-16-20-2-5-23(28)6-3-20)14-22-17-30-27-25(22)15-24(18-31-27)35-13-10-33-8-11-34-12-9-33/h2-7,15,17-18H,8-14,16H2,1H3,(H,29,32)(H,30,31)
InChIKeyRGEMOWKTNQFOPE-UHFFFAOYSA-N
XLogP4.83
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (CID 143712121) is N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is Cc1nc(NCc2ccc(Cl)cc2)ccc1Cc1c[nH]c2ncc(OCCN3CCOCC3)cc12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The InChIKey is RGEMOWKTNQFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-19-21(4-7-26(32-19)29-16-20-2-5-23(28)6-3-20)14-22-17-30-27-25(22)15-24(18-31-27)35-13-10-33-8-11-34-12-9-33/h2-7,15,17-18H,8-14,16H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine has a molecular weight of 492.02 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-methyl-5-[[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 143712121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).