5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C30H44N10O — CID 155741484

IUPAC5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILES[H]/N=C1\CNCCN1/C(=N/[H])C1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(OC)c2)CC1
InChIInChI=1S/C30H44N10O/c1-3-4-5-11-35-29-27-24(36-30(33)37-29)10-15-39(27)20-23-7-6-21(17-25(23)41-2)19-38-13-8-22(9-14-38)28(32)40-16-12-34-18-26(40)31/h6-7,10,15,17,22,31-32,34H,3-5,8-9,11-14,16,18-20H2,1-2H3,(H3,33,35,36,37)/b31-26+,32-28+
InChIKeyDLIJMMIWJMKNDA-GIBBZFTGSA-N
MW560.75 g/mol
LogP3.74
Rot. Bonds11

About 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 155741484) has the molecular formula C30H44N10O and a molecular weight of 560.75 g/mol. Its IUPAC name is 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID155741484
Molecular FormulaC30H44N10O
Molecular Weight560.75 g/mol
Exact Mass560.37
IUPAC Name5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILES[H]/N=C1\CNCCN1/C(=N/[H])C1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(OC)c2)CC1
InChIInChI=1S/C30H44N10O/c1-3-4-5-11-35-29-27-24(36-30(33)37-29)10-15-39(27)20-23-7-6-21(17-25(23)41-2)19-38-13-8-22(9-14-38)28(32)40-16-12-34-18-26(40)31/h6-7,10,15,17,22,31-32,34H,3-5,8-9,11-14,16,18-20H2,1-2H3,(H3,33,35,36,37)/b31-26+,32-28+
InChIKeyDLIJMMIWJMKNDA-GIBBZFTGSA-N
XLogP3.74
TPSA144.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.75
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid
CID 146942009
1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 129103799
5-[[2-methoxy-4-[(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155453231
4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 129073209
5-[[2-methoxy-4-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468
5-[[2-methoxy-4-(piperazin-1-ylmethyl)phenyl]methyl]-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-2-amine
CID 171548676
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 155741484) is 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is [H]/N=C1\CNCCN1/C(=N/[H])C1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(OC)c2)CC1.
What is the InChIKey of 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DLIJMMIWJMKNDA-GIBBZFTGSA-N. The full InChI is InChI=1S/C30H44N10O/c1-3-4-5-11-35-29-27-24(36-30(33)37-29)10-15-39(27)20-23-7-6-21(17-25(23)41-2)19-38-13-8-22(9-14-38)28(32)40-16-12-34-18-26(40)31/h6-7,10,15,17,22,31-32,34H,3-5,8-9,11-14,16,18-20H2,1-2H3,(H3,33,35,36,37)/b31-26+,32-28+.
What are the key properties of 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 560.75 g/mol, XLogP of 3.74, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(2-iminopiperazine-1-carboximidoyl)piperidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155741484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).