2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile

C19H23N9 — CID 144885994

IUPAC2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCC(N)C2)c1C#N
InChIInChI=1S/C19H23N9/c1-11-13(8-20)18(26-19(22)24-11)23-9-15-17(28-6-3-12(21)10-28)7-16-14(25-15)4-5-27(16)2/h4-5,7,12H,3,6,9-10,21H2,1-2H3,(H3,22,23,24,26)
InChIKeyFUSSICLXWCOWMK-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.28
Rot. Bonds4

About 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 144885994) has the molecular formula C19H23N9 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile
PubChem CID144885994
Molecular FormulaC19H23N9
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCC(N)C2)c1C#N
InChIInChI=1S/C19H23N9/c1-11-13(8-20)18(26-19(22)24-11)23-9-15-17(28-6-3-12(21)10-28)7-16-14(25-15)4-5-27(16)2/h4-5,7,12H,3,6,9-10,21H2,1-2H3,(H3,22,23,24,26)
InChIKeyFUSSICLXWCOWMK-UHFFFAOYSA-N
XLogP1.28
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile (CID 144885994) is 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCC(N)C2)c1C#N.
What is the InChIKey of 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is FUSSICLXWCOWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9/c1-11-13(8-20)18(26-19(22)24-11)23-9-15-17(28-6-3-12(21)10-28)7-16-14(25-15)4-5-27(16)2/h4-5,7,12H,3,6,9-10,21H2,1-2H3,(H3,22,23,24,26).
What are the key properties of 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 377.46 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[6-(3-aminopyrrolidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 144885994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).