5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C28H41N7O — CID 155400424

IUPAC5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(C5CCNCC5)C4)cc3OC)c12
InChIInChI=1S/C28H41N7O/c1-3-4-5-11-31-27-26-24(32-28(29)33-27)10-14-35(26)19-22-7-6-20(15-25(22)36-2)16-34-17-23(18-34)21-8-12-30-13-9-21/h6-7,10,14-15,21,23,30H,3-5,8-9,11-13,16-19H2,1-2H3,(H3,29,31,32,33)
InChIKeyRVPVDMDNUNQUCF-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.10
Rot. Bonds11

About 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 155400424) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID155400424
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(C5CCNCC5)C4)cc3OC)c12
InChIInChI=1S/C28H41N7O/c1-3-4-5-11-31-27-26-24(32-28(29)33-27)10-14-35(26)19-22-7-6-20(15-25(22)36-2)16-34-17-23(18-34)21-8-12-30-13-9-21/h6-7,10,14-15,21,23,30H,3-5,8-9,11-13,16-19H2,1-2H3,(H3,29,31,32,33)
InChIKeyRVPVDMDNUNQUCF-UHFFFAOYSA-N
XLogP4.10
TPSA93.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-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-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
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
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
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
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-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155741474
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(C5CCNCC5)C4)cc3OC)c12.
What is the InChIKey of 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is RVPVDMDNUNQUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O/c1-3-4-5-11-31-27-26-24(32-28(29)33-27)10-14-35(26)19-22-7-6-20(15-25(22)36-2)16-34-17-23(18-34)21-8-12-30-13-9-21/h6-7,10,14-15,21,23,30H,3-5,8-9,11-13,16-19H2,1-2H3,(H3,29,31,32,33).
What are the key properties of 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 491.68 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155400424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).