5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C29H37N11O — CID 90345138

IUPAC5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccnc(N)c5)c34)nc(OCCN3CCC(N(C)C)CC3)c12
InChIInChI=1S/C29H37N11O/c1-18-6-12-40-25(18)29(41-14-13-39-10-7-21(8-11-39)38(3)4)36-26(37-40)19(2)35-28-24-22(16-32-27(24)33-17-34-28)20-5-9-31-23(30)15-20/h5-6,9,12,15-17,19,21H,7-8,10-11,13-14H2,1-4H3,(H2,30,31)(H2,32,33,34,35)/t19-/m0/s1
InChIKeyHNPLONAJMLMYSK-IBGZPJMESA-N
MW555.69 g/mol
LogP3.53
Rot. Bonds9

About 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 90345138) has the molecular formula C29H37N11O and a molecular weight of 555.69 g/mol. Its IUPAC name is 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID90345138
Molecular FormulaC29H37N11O
Molecular Weight555.69 g/mol
Exact Mass555.32
IUPAC Name5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccnc(N)c5)c34)nc(OCCN3CCC(N(C)C)CC3)c12
InChIInChI=1S/C29H37N11O/c1-18-6-12-40-25(18)29(41-14-13-39-10-7-21(8-11-39)38(3)4)36-26(37-40)19(2)35-28-24-22(16-32-27(24)33-17-34-28)20-5-9-31-23(30)15-20/h5-6,9,12,15-17,19,21H,7-8,10-11,13-14H2,1-4H3,(H2,30,31)(H2,32,33,34,35)/t19-/m0/s1
InChIKeyHNPLONAJMLMYSK-IBGZPJMESA-N
XLogP3.53
TPSA138.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 90345138) is 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccnc(N)c5)c34)nc(OCCN3CCC(N(C)C)CC3)c12.
What is the InChIKey of 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HNPLONAJMLMYSK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H37N11O/c1-18-6-12-40-25(18)29(41-14-13-39-10-7-21(8-11-39)38(3)4)36-26(37-40)19(2)35-28-24-22(16-32-27(24)33-17-34-28)20-5-9-31-23(30)15-20/h5-6,9,12,15-17,19,21H,7-8,10-11,13-14H2,1-4H3,(H2,30,31)(H2,32,33,34,35)/t19-/m0/s1.
What are the key properties of 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 555.69 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-pyridinyl)-N-[(1S)-1-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90345138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).