N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C22H26N8O — CID 166072357

IUPACN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1
InChIInChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-4-5-18(19(12-16)31-3)25-22-26-20(15-13-24-29(2)14-15)17-6-7-23-21(17)27-22/h4-7,12-14H,8-11H2,1-3H3,(H2,23,25,26,27)
InChIKeyLICVDIGNVDJKDQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.86
Rot. Bonds5

About N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072357) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166072357
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC NameN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1
InChIInChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-4-5-18(19(12-16)31-3)25-22-26-20(15-13-24-29(2)14-15)17-6-7-23-21(17)27-22/h4-7,12-14H,8-11H2,1-3H3,(H2,23,25,26,27)
InChIKeyLICVDIGNVDJKDQ-UHFFFAOYSA-N
XLogP2.86
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072357) is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-c2cnn(C)c2)c2cc[nH]c2n1.
What is the InChIKey of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LICVDIGNVDJKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-4-5-18(19(12-16)31-3)25-22-26-20(15-13-24-29(2)14-15)17-6-7-23-21(17)27-22/h4-7,12-14H,8-11H2,1-3H3,(H2,23,25,26,27).
What are the key properties of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 418.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).