2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile

C21H27N9 — CID 118207727

IUPAC2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2N2CCCC(N)C2)c1C#N
InChIInChI=1S/C21H27N9/c1-12-15(10-22)20(28-21(24)26-12)25-13(2)19-18(30-7-4-5-14(23)11-30)9-17-16(27-19)6-8-29(17)3/h6,8-9,13-14H,4-5,7,11,23H2,1-3H3,(H3,24,25,26,28)/t13-,14?/m0/s1
InChIKeyUIRSNTGRTPXOHV-LSLKUGRBSA-N
MW405.51 g/mol
LogP2.23
Rot. Bonds4

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

2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 118207727) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
PubChem CID118207727
Molecular FormulaC21H27N9
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2N2CCCC(N)C2)c1C#N
InChIInChI=1S/C21H27N9/c1-12-15(10-22)20(28-21(24)26-12)25-13(2)19-18(30-7-4-5-14(23)11-30)9-17-16(27-19)6-8-29(17)3/h6,8-9,13-14H,4-5,7,11,23H2,1-3H3,(H3,24,25,26,28)/t13-,14?/m0/s1
InChIKeyUIRSNTGRTPXOHV-LSLKUGRBSA-N
XLogP2.23
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile (CID 118207727) is 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N[C@@H](C)c2nc3ccn(C)c3cc2N2CCCC(N)C2)c1C#N.
What is the InChIKey of 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is UIRSNTGRTPXOHV-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H27N9/c1-12-15(10-22)20(28-21(24)26-12)25-13(2)19-18(30-7-4-5-14(23)11-30)9-17-16(27-19)6-8-29(17)3/h6,8-9,13-14H,4-5,7,11,23H2,1-3H3,(H3,24,25,26,28)/t13-,14?/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[6-(3-aminopiperidin-1-yl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118207727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).