N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide

C27H41N9O6 — CID 170107372

IUPACN-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCCCCNC(=O)CCOCCOCCOCCOCCN
InChIInChI=1S/C27H41N9O6/c28-6-10-39-12-14-41-16-15-40-13-11-38-9-5-22(37)32-7-1-2-8-33-26-23(25(30)34-18-35-26)24(29)19-3-4-21-20(17-19)36-27(31)42-21/h3-4,17-18,29H,1-2,5-16,28H2,(H2,31,36)(H,32,37)(H3,30,33,34,35)/b29-24+
InChIKeyAEBJOFFVGKMWPF-RMLRFSFXSA-N
MW587.68 g/mol
LogP0.92
Rot. Bonds22

About N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide

N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 170107372) has the molecular formula C27H41N9O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
PubChem CID170107372
Molecular FormulaC27H41N9O6
Molecular Weight587.68 g/mol
Exact Mass587.32
IUPAC NameN-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
SMILES[H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCCCCNC(=O)CCOCCOCCOCCOCCN
InChIInChI=1S/C27H41N9O6/c28-6-10-39-12-14-41-16-15-40-13-11-38-9-5-22(37)32-7-1-2-8-33-26-23(25(30)34-18-35-26)24(29)19-3-4-21-20(17-19)36-27(31)42-21/h3-4,17-18,29H,1-2,5-16,28H2,(H2,31,36)(H,32,37)(H3,30,33,34,35)/b29-24+
InChIKeyAEBJOFFVGKMWPF-RMLRFSFXSA-N
XLogP0.92
TPSA231.77 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide (CID 170107372) is N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide is [H]/N=C(\c1ccc2oc(N)nc2c1)c1c(N)ncnc1NCCCCNC(=O)CCOCCOCCOCCOCCN.
What is the InChIKey of N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is AEBJOFFVGKMWPF-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H41N9O6/c28-6-10-39-12-14-41-16-15-40-13-11-38-9-5-22(37)32-7-1-2-8-33-26-23(25(30)34-18-35-26)24(29)19-3-4-21-20(17-19)36-27(31)42-21/h3-4,17-18,29H,1-2,5-16,28H2,(H2,31,36)(H,32,37)(H3,30,33,34,35)/b29-24+.
What are the key properties of N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide?
N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 587.68 g/mol, XLogP of 0.92, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 170107372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).