2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid

C33H45N7O4 — CID 58102637

IUPAC2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)c(CN4CCN(CC(=O)O)CC4)c3)n2)cc1CNCCCN
InChIInChI=1S/C33H45N7O4/c1-43-31-6-4-26(21-27(31)22-35-9-2-8-34)29-7-10-36-32(37-29)20-25-3-5-30(40-15-17-44-18-16-40)28(19-25)23-38-11-13-39(14-12-38)24-33(41)42/h3-7,10,19,21,35H,2,8-9,11-18,20,22-24,34H2,1H3,(H,41,42)
InChIKeyOMGJHMKORWCHGE-UHFFFAOYSA-N
MW603.77 g/mol
LogP2.22
Rot. Bonds14

About 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 58102637) has the molecular formula C33H45N7O4 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID58102637
Molecular FormulaC33H45N7O4
Molecular Weight603.77 g/mol
Exact Mass603.35
IUPAC Name2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)c(CN4CCN(CC(=O)O)CC4)c3)n2)cc1CNCCCN
InChIInChI=1S/C33H45N7O4/c1-43-31-6-4-26(21-27(31)22-35-9-2-8-34)29-7-10-36-32(37-29)20-25-3-5-30(40-15-17-44-18-16-40)28(19-25)23-38-11-13-39(14-12-38)24-33(41)42/h3-7,10,19,21,35H,2,8-9,11-18,20,22-24,34H2,1H3,(H,41,42)
InChIKeyOMGJHMKORWCHGE-UHFFFAOYSA-N
XLogP2.22
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.77
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

N2-(3,5-dimorpholinophenyl)-N4-(5-methoxy-2-methylphenyl)-N4-methylpyrimidine-2,4-diamine
CID 25015107
3-Ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677558
7-[[4-(4-Fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677585
7-[[4-(2-Methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677608
3-Acetyl-7-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677650
7-[[4-(2-Methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one
CID 155677673
1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid
CID 134136880
US20230357271, Example a-02-14
CID 169551191
US20230357271, Example a-02-12
CID 169551187
Ethyl 2-[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]acetate
CID 164615324
US20230357271, Example a-02-15
CID 169551193
US20230357271, Example a-02-04
CID 169551198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid (CID 58102637) is 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid is COc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)c(CN4CCN(CC(=O)O)CC4)c3)n2)cc1CNCCCN.
What is the InChIKey of 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is OMGJHMKORWCHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4/c1-43-31-6-4-26(21-27(31)22-35-9-2-8-34)29-7-10-36-32(37-29)20-25-3-5-30(40-15-17-44-18-16-40)28(19-25)23-38-11-13-39(14-12-38)24-33(41)42/h3-7,10,19,21,35H,2,8-9,11-18,20,22-24,34H2,1H3,(H,41,42).
What are the key properties of 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 603.77 g/mol, XLogP of 2.22, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[4-[3-[(3-aminopropylamino)methyl]-4-methoxyphenyl]pyrimidin-2-yl]methyl]-2-morpholin-4-ylphenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).