6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine

C19H21N7O3S — CID 172624221

IUPAC6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine
SMILESCC1(Nc2ccc(Nc3cc(Nc4ncccc4S(C)(=O)=O)ncn3)nc2)COC1
InChIInChI=1S/C19H21N7O3S/c1-19(10-29-11-19)26-13-5-6-15(21-9-13)24-16-8-17(23-12-22-16)25-18-14(30(2,27)28)4-3-7-20-18/h3-9,12,26H,10-11H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyBFMYKUCJLVLBEY-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.36
Rot. Bonds7

About 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine

6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine (PubChem CID 172624221) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine
PubChem CID172624221
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine
SMILESCC1(Nc2ccc(Nc3cc(Nc4ncccc4S(C)(=O)=O)ncn3)nc2)COC1
InChIInChI=1S/C19H21N7O3S/c1-19(10-29-11-19)26-13-5-6-15(21-9-13)24-16-8-17(23-12-22-16)25-18-14(30(2,27)28)4-3-7-20-18/h3-9,12,26H,10-11H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyBFMYKUCJLVLBEY-UHFFFAOYSA-N
XLogP2.36
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine (CID 172624221) is 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine is CC1(Nc2ccc(Nc3cc(Nc4ncccc4S(C)(=O)=O)ncn3)nc2)COC1.
What is the InChIKey of 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine?
The InChIKey is BFMYKUCJLVLBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-19(10-29-11-19)26-13-5-6-15(21-9-13)24-16-8-17(23-12-22-16)25-18-14(30(2,27)28)4-3-7-20-18/h3-9,12,26H,10-11H2,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine?
6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine has a molecular weight of 427.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]-4-N-(3-methylsulfonyl-2-pyridinyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 172624221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).