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

C20H25N9 — CID 144886027

IUPAC2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCCNCC2)c1C#N
InChIInChI=1S/C20H25N9/c1-13-14(11-21)19(27-20(22)25-13)24-12-16-18(29-7-3-5-23-6-9-29)10-17-15(26-16)4-8-28(17)2/h4,8,10,23H,3,5-7,9,12H2,1-2H3,(H3,22,24,25,27)
InChIKeyNXMKWXMBROKANS-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.54
Rot. Bonds4

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

2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 144886027) has the molecular formula C20H25N9 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile
PubChem CID144886027
Molecular FormulaC20H25N9
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCCNCC2)c1C#N
InChIInChI=1S/C20H25N9/c1-13-14(11-21)19(27-20(22)25-13)24-12-16-18(29-7-3-5-23-6-9-29)10-17-15(26-16)4-8-28(17)2/h4,8,10,23H,3,5-7,9,12H2,1-2H3,(H3,22,24,25,27)
InChIKeyNXMKWXMBROKANS-UHFFFAOYSA-N
XLogP1.54
TPSA120.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.54
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-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile (CID 144886027) is 2-amino-4-[[6-(1,4-diazepan-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-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(NCc2nc3ccn(C)c3cc2N2CCCNCC2)c1C#N.
What is the InChIKey of 2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is NXMKWXMBROKANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9/c1-13-14(11-21)19(27-20(22)25-13)24-12-16-18(29-7-3-5-23-6-9-29)10-17-15(26-16)4-8-28(17)2/h4,8,10,23H,3,5-7,9,12H2,1-2H3,(H3,22,24,25,27).
What are the key properties of 2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[6-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 391.48 g/mol, XLogP of 1.54, 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-(1,4-diazepan-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]methylamino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 144886027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).