N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide

C27H39N9O2 — CID 66581528

IUPACN-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CCCC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
InChIInChI=1S/C27H39N9O2/c1-19(37)31-12-4-14-35-13-2-5-21(17-35)24-15-22-18-36(27(38)34-25(22)33-24)23-8-6-20(7-9-23)16-30-10-3-11-32-26(28)29/h6-9,15,18,21,30H,2-5,10-14,16-17H2,1H3,(H,31,37)(H4,28,29,32)(H,33,34,38)
InChIKeyMWYUXTNVEDIURP-UHFFFAOYSA-N
MW521.67 g/mol
LogP1.17
Rot. Bonds12

About N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide

N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide (PubChem CID 66581528) has the molecular formula C27H39N9O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide
PubChem CID66581528
Molecular FormulaC27H39N9O2
Molecular Weight521.67 g/mol
Exact Mass521.32
IUPAC NameN-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CCCC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
InChIInChI=1S/C27H39N9O2/c1-19(37)31-12-4-14-35-13-2-5-21(17-35)24-15-22-18-36(27(38)34-25(22)33-24)23-8-6-20(7-9-23)16-30-10-3-11-32-26(28)29/h6-9,15,18,21,30H,2-5,10-14,16-17H2,1H3,(H,31,37)(H4,28,29,32)(H,33,34,38)
InChIKeyMWYUXTNVEDIURP-UHFFFAOYSA-N
XLogP1.17
TPSA159.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide (CID 66581528) is N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide is CC(=O)NCCCN1CCCC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1.
What is the InChIKey of N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide?
The InChIKey is MWYUXTNVEDIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O2/c1-19(37)31-12-4-14-35-13-2-5-21(17-35)24-15-22-18-36(27(38)34-25(22)33-24)23-8-6-20(7-9-23)16-30-10-3-11-32-26(28)29/h6-9,15,18,21,30H,2-5,10-14,16-17H2,1H3,(H,31,37)(H4,28,29,32)(H,33,34,38).
What are the key properties of N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide?
N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide has a molecular weight of 521.67 g/mol, XLogP of 1.17, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 66581528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).