4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol

C25H29N7O2 — CID 151125839

IUPAC4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESCCN1CCN(Cc2ccc(Nc3nc(OC)c4c(-c5ccc(O)cc5)c[nH]c4n3)cn2)CC1
InChIInChI=1S/C25H29N7O2/c1-3-31-10-12-32(13-11-31)16-19-7-6-18(14-26-19)28-25-29-23-22(24(30-25)34-2)21(15-27-23)17-4-8-20(33)9-5-17/h4-9,14-15,33H,3,10-13,16H2,1-2H3,(H2,27,28,29,30)
InChIKeyMTECOFLCYIXTPZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.62
Rot. Bonds7

About 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol

4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol (PubChem CID 151125839) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
PubChem CID151125839
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESCCN1CCN(Cc2ccc(Nc3nc(OC)c4c(-c5ccc(O)cc5)c[nH]c4n3)cn2)CC1
InChIInChI=1S/C25H29N7O2/c1-3-31-10-12-32(13-11-31)16-19-7-6-18(14-26-19)28-25-29-23-22(24(30-25)34-2)21(15-27-23)17-4-8-20(33)9-5-17/h4-9,14-15,33H,3,10-13,16H2,1-2H3,(H2,27,28,29,30)
InChIKeyMTECOFLCYIXTPZ-UHFFFAOYSA-N
XLogP3.62
TPSA102.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol (CID 151125839) is 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol is CCN1CCN(Cc2ccc(Nc3nc(OC)c4c(-c5ccc(O)cc5)c[nH]c4n3)cn2)CC1.
What is the InChIKey of 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The InChIKey is MTECOFLCYIXTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-3-31-10-12-32(13-11-31)16-19-7-6-18(14-26-19)28-25-29-23-22(24(30-25)34-2)21(15-27-23)17-4-8-20(33)9-5-17/h4-9,14-15,33H,3,10-13,16H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol has a molecular weight of 459.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 151125839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).