2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C17H21N9O2 — CID 59199893

IUPAC2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C17H21N9O2/c1-28-10-12(8-18)24-17-20-9-14(15(19)27)16(25-17)23-11-3-2-4-13(7-11)26-21-5-6-22-26/h2-7,9,12H,8,10,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t12-/m0/s1
InChIKeyJAKQXGYHHPARGR-LBPRGKRZSA-N
MW383.42 g/mol
LogP0.29
Rot. Bonds9

About 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199893) has the molecular formula C17H21N9O2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID59199893
Molecular FormulaC17H21N9O2
Molecular Weight383.42 g/mol
Exact Mass383.18
IUPAC Name2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C17H21N9O2/c1-28-10-12(8-18)24-17-20-9-14(15(19)27)16(25-17)23-11-3-2-4-13(7-11)26-21-5-6-22-26/h2-7,9,12H,8,10,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t12-/m0/s1
InChIKeyJAKQXGYHHPARGR-LBPRGKRZSA-N
XLogP0.29
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59199893) is 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is COC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is JAKQXGYHHPARGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N9O2/c1-28-10-12(8-18)24-17-20-9-14(15(19)27)16(25-17)23-11-3-2-4-13(7-11)26-21-5-6-22-26/h2-7,9,12H,8,10,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-amino-3-methoxypropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).