[3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol

C26H30N6O2 — CID 150561397

IUPAC[3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3cccc(CO)c3)c12
InChIInChI=1S/C26H30N6O2/c1-31-10-12-32(13-11-31)16-18-6-8-21(9-7-18)28-26-29-24-23(25(30-26)34-2)22(15-27-24)20-5-3-4-19(14-20)17-33/h3-9,14-15,33H,10-13,16-17H2,1-2H3,(H2,27,28,29,30)
InChIKeyIJXRHXHFJDIXQV-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.62
Rot. Bonds7

About [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol

[3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol (PubChem CID 150561397) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
PubChem CID150561397
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name[3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
SMILESCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3cccc(CO)c3)c12
InChIInChI=1S/C26H30N6O2/c1-31-10-12-32(13-11-31)16-18-6-8-21(9-7-18)28-26-29-24-23(25(30-26)34-2)22(15-27-24)20-5-3-4-19(14-20)17-33/h3-9,14-15,33H,10-13,16-17H2,1-2H3,(H2,27,28,29,30)
InChIKeyIJXRHXHFJDIXQV-UHFFFAOYSA-N
XLogP3.62
TPSA89.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(dimethylamino)phenyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 152585031
4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 150721670
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methoxy-5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 150374751
5-(2-fluoro-4-phenylmethoxyphenyl)-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 150938367
4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 151125839
1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
N-(4-morpholin-4-ylphenyl)-4-phenoxy-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155552072
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 71019257
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazol-2-amine
CID 18439791
3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazol-4-amine
CID 39219874

Frequently Asked Questions

What is the IUPAC name of [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol (CID 150561397) is [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol is COc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3cccc(CO)c3)c12.
What is the InChIKey of [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is IJXRHXHFJDIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-31-10-12-32(13-11-31)16-18-6-8-21(9-7-18)28-26-29-24-23(25(30-26)34-2)22(15-27-24)20-5-3-4-19(14-20)17-33/h3-9,14-15,33H,10-13,16-17H2,1-2H3,(H2,27,28,29,30).
What are the key properties of [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
[3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 458.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methoxy-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 150561397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).