2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C25H29N7O — CID 134447042

IUPAC2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC=C/C=C\C(=C/C=C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C25H29N7O/c1-3-5-8-19(7-4-2)22-15-20-17-32(25(33)31-23(20)30-22)21-11-9-18(10-12-21)16-28-13-6-14-29-24(26)27/h3-5,7-12,15,17,28H,1-2,6,13-14,16H2,(H4,26,27,29)(H,30,31,33)/b8-5-,19-7+
InChIKeySMWKIHGYQAJGMM-NBFCNNMWSA-N
MW443.56 g/mol
LogP2.78
Rot. Bonds11

About 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 134447042) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID134447042
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC=C/C=C\C(=C/C=C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C25H29N7O/c1-3-5-8-19(7-4-2)22-15-20-17-32(25(33)31-23(20)30-22)21-11-9-18(10-12-21)16-28-13-6-14-29-24(26)27/h3-5,7-12,15,17,28H,1-2,6,13-14,16H2,(H4,26,27,29)(H,30,31,33)/b8-5-,19-7+
InChIKeySMWKIHGYQAJGMM-NBFCNNMWSA-N
XLogP2.78
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 134447042) is 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is C=C/C=C\C(=C/C=C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is SMWKIHGYQAJGMM-NBFCNNMWSA-N. The full InChI is InChI=1S/C25H29N7O/c1-3-5-8-19(7-4-2)22-15-20-17-32(25(33)31-23(20)30-22)21-11-9-18(10-12-21)16-28-13-6-14-29-24(26)27/h3-5,7-12,15,17,28H,1-2,6,13-14,16H2,(H4,26,27,29)(H,30,31,33)/b8-5-,19-7+.
What are the key properties of 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 443.56 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 134447042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).