3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C16H18ClN9O2 — CID 89484475

IUPAC3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1cc(Cl)c2[nH]ncc2c1
InChIInChI=1S/C16H18ClN9O2/c17-9-4-8(3-7-5-20-24-12(7)9)21-15-13(14(19)27)25-26-16(23-15)22-11-1-2-28-6-10(11)18/h3-5,10-11H,1-2,6,18H2,(H2,19,27)(H,20,24)(H2,21,22,23,26)/t10-,11+/m0/s1
InChIKeyMHRRFYHLPCTDNT-WDEREUQCSA-N
MW403.83 g/mol
LogP0.77
Rot. Bonds5

About 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 89484475) has the molecular formula C16H18ClN9O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID89484475
Molecular FormulaC16H18ClN9O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Name3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1cc(Cl)c2[nH]ncc2c1
InChIInChI=1S/C16H18ClN9O2/c17-9-4-8(3-7-5-20-24-12(7)9)21-15-13(14(19)27)25-26-16(23-15)22-11-1-2-28-6-10(11)18/h3-5,10-11H,1-2,6,18H2,(H2,19,27)(H,20,24)(H2,21,22,23,26)/t10-,11+/m0/s1
InChIKeyMHRRFYHLPCTDNT-WDEREUQCSA-N
XLogP0.77
TPSA169.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 89484475) is 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1cc(Cl)c2[nH]ncc2c1.
What is the InChIKey of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is MHRRFYHLPCTDNT-WDEREUQCSA-N. The full InChI is InChI=1S/C16H18ClN9O2/c17-9-4-8(3-7-5-20-24-12(7)9)21-15-13(14(19)27)25-26-16(23-15)22-11-1-2-28-6-10(11)18/h3-5,10-11H,1-2,6,18H2,(H2,19,27)(H,20,24)(H2,21,22,23,26)/t10-,11+/m0/s1.
What are the key properties of 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 403.83 g/mol, XLogP of 0.77, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(7-chloro-1H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 89484475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).