N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine

C26H28N8O — CID 155518921

IUPACN-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NCc4ccc(C)nc4C)cccc23)n1
InChIInChI=1S/C26H28N8O/c1-15-11-29-26(31-22-14-34(4)33-25(22)35-5)32-23(15)20-13-28-24-19(20)7-6-8-21(24)27-12-18-10-9-16(2)30-17(18)3/h6-11,13-14,27-28H,12H2,1-5H3,(H,29,31,32)
InChIKeyQPEFRFPSZFTISD-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.04
Rot. Bonds7

About N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine

N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine (PubChem CID 155518921) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine.

Molecular Properties

Compound NameN-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine
PubChem CID155518921
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC NameN-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NCc4ccc(C)nc4C)cccc23)n1
InChIInChI=1S/C26H28N8O/c1-15-11-29-26(31-22-14-34(4)33-25(22)35-5)32-23(15)20-13-28-24-19(20)7-6-8-21(24)27-12-18-10-9-16(2)30-17(18)3/h6-11,13-14,27-28H,12H2,1-5H3,(H,29,31,32)
InChIKeyQPEFRFPSZFTISD-UHFFFAOYSA-N
XLogP5.04
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine?
The IUPAC name of N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine (CID 155518921) is N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine.
What is the SMILES notation for N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine?
The canonical SMILES for N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NCc4ccc(C)nc4C)cccc23)n1.
What is the InChIKey of N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine?
The InChIKey is QPEFRFPSZFTISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-15-11-29-26(31-22-14-34(4)33-25(22)35-5)32-23(15)20-13-28-24-19(20)7-6-8-21(24)27-12-18-10-9-16(2)30-17(18)3/h6-11,13-14,27-28H,12H2,1-5H3,(H,29,31,32).
What are the key properties of N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine?
N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine has a molecular weight of 468.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine is sourced from PubChem (CID 155518921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).