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

C31H40N6O5 — CID 150374751

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methoxy-5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc(OC)c4c(-c5ccc(OCOCCOC)c(OC)c5)c[nH]c4n3)cc2)CC1
InChIInChI=1S/C31H40N6O5/c1-5-36-12-14-37(15-13-36)20-22-6-9-24(10-7-22)33-31-34-29-28(30(35-31)40-4)25(19-32-29)23-8-11-26(27(18-23)39-3)42-21-41-17-16-38-2/h6-11,18-19H,5,12-17,20-21H2,1-4H3,(H2,32,33,34,35)
InChIKeyGYLJUKWLPMHVRN-UHFFFAOYSA-N
MW576.70 g/mol
LogP4.52
Rot. Bonds14

About 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

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 (PubChem CID 150374751) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methoxy-5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID150374751
Molecular FormulaC31H40N6O5
Molecular Weight576.70 g/mol
Exact Mass576.31
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methoxy-5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nc(OC)c4c(-c5ccc(OCOCCOC)c(OC)c5)c[nH]c4n3)cc2)CC1
InChIInChI=1S/C31H40N6O5/c1-5-36-12-14-37(15-13-36)20-22-6-9-24(10-7-22)33-31-34-29-28(30(35-31)40-4)25(19-32-29)23-8-11-26(27(18-23)39-3)42-21-41-17-16-38-2/h6-11,18-19H,5,12-17,20-21H2,1-4H3,(H2,32,33,34,35)
InChIKeyGYLJUKWLPMHVRN-UHFFFAOYSA-N
XLogP4.52
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2ccc(Nc3nc(OC)c4c(-c5ccc(OCOCCOC)c(OC)c5)c[nH]c4n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is GYLJUKWLPMHVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-5-36-12-14-37(15-13-36)20-22-6-9-24(10-7-22)33-31-34-29-28(30(35-31)40-4)25(19-32-29)23-8-11-26(27(18-23)39-3)42-21-41-17-16-38-2/h6-11,18-19H,5,12-17,20-21H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 576.70 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150374751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).