5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C20H25N7O4 — CID 4001534

IUPAC5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESN#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3CC1CCCO1
InChIInChI=1S/C20H25N7O4/c21-9-13-15-12-8-14(30)27(10-11-2-1-7-31-11)20(12)25-18(23)16(15)17(22)24-19(13)26(3-5-28)4-6-29/h11,28-29H,1-8,10H2,(H2,22,24)(H2,23,25)
InChIKeyVJGHTHNBTCVFIE-UHFFFAOYSA-N
MW427.47 g/mol
LogP-0.48
Rot. Bonds7

About 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4001534) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID4001534
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESN#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3CC1CCCO1
InChIInChI=1S/C20H25N7O4/c21-9-13-15-12-8-14(30)27(10-11-2-1-7-31-11)20(12)25-18(23)16(15)17(22)24-19(13)26(3-5-28)4-6-29/h11,28-29H,1-8,10H2,(H2,22,24)(H2,23,25)
InChIKeyVJGHTHNBTCVFIE-UHFFFAOYSA-N
XLogP-0.48
TPSA174.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 4001534) is 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3CC1CCCO1.
What is the InChIKey of 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is VJGHTHNBTCVFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4/c21-9-13-15-12-8-14(30)27(10-11-2-1-7-31-11)20(12)25-18(23)16(15)17(22)24-19(13)26(3-5-28)4-6-29/h11,28-29H,1-8,10H2,(H2,22,24)(H2,23,25).
What are the key properties of 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 427.47 g/mol, XLogP of -0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4001534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).