6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide

C19H18ClN7O3 — CID 71283739

IUPAC6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O
InChIInChI=1S/C19H18ClN7O3/c1-9(17(22)28)25-16-8-13(18(23)29)26-19(27-16)30-14-3-2-11(20)7-12(14)10-4-5-24-15(21)6-10/h2-9H,1H3,(H2,21,24)(H2,22,28)(H2,23,29)(H,25,26,27)/t9-/m0/s1
InChIKeyGTOLSVLCOGGKKD-VIFPVBQESA-N
MW427.85 g/mol
LogP1.95
Rot. Bonds7

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide (PubChem CID 71283739) has the molecular formula C19H18ClN7O3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide
PubChem CID71283739
Molecular FormulaC19H18ClN7O3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O
InChIInChI=1S/C19H18ClN7O3/c1-9(17(22)28)25-16-8-13(18(23)29)26-19(27-16)30-14-3-2-11(20)7-12(14)10-4-5-24-15(21)6-10/h2-9H,1H3,(H2,21,24)(H2,22,28)(H2,23,29)(H,25,26,27)/t9-/m0/s1
InChIKeyGTOLSVLCOGGKKD-VIFPVBQESA-N
XLogP1.95
TPSA172.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide (CID 71283739) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide is C[C@H](Nc1cc(C(N)=O)nc(Oc2ccc(Cl)cc2-c2ccnc(N)c2)n1)C(N)=O.
What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide?
The InChIKey is GTOLSVLCOGGKKD-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18ClN7O3/c1-9(17(22)28)25-16-8-13(18(23)29)26-19(27-16)30-14-3-2-11(20)7-12(14)10-4-5-24-15(21)6-10/h2-9H,1H3,(H2,21,24)(H2,22,28)(H2,23,29)(H,25,26,27)/t9-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide has a molecular weight of 427.85 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).