methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate

C22H31N5O2 — CID 143907895

IUPACmethyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate
SMILESCCCC(CC)Nc1cc(-c2cc(C(=O)OC)cc(N[C@@H]3CCNC3)n2)ccn1
InChIInChI=1S/C22H31N5O2/c1-4-6-17(5-2)25-20-12-15(7-10-24-20)19-11-16(22(28)29-3)13-21(27-19)26-18-8-9-23-14-18/h7,10-13,17-18,23H,4-6,8-9,14H2,1-3H3,(H,24,25)(H,26,27)/t17?,18-/m1/s1
InChIKeyDOVXGFIWXIFWJO-QRWMCTBCSA-N
MW397.52 g/mol
LogP3.69
Rot. Bonds9

About methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate

methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate (PubChem CID 143907895) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate
PubChem CID143907895
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Namemethyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate
SMILESCCCC(CC)Nc1cc(-c2cc(C(=O)OC)cc(N[C@@H]3CCNC3)n2)ccn1
InChIInChI=1S/C22H31N5O2/c1-4-6-17(5-2)25-20-12-15(7-10-24-20)19-11-16(22(28)29-3)13-21(27-19)26-18-8-9-23-14-18/h7,10-13,17-18,23H,4-6,8-9,14H2,1-3H3,(H,24,25)(H,26,27)/t17?,18-/m1/s1
InChIKeyDOVXGFIWXIFWJO-QRWMCTBCSA-N
XLogP3.69
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate (CID 143907895) is methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate is CCCC(CC)Nc1cc(-c2cc(C(=O)OC)cc(N[C@@H]3CCNC3)n2)ccn1.
What is the InChIKey of methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate?
The InChIKey is DOVXGFIWXIFWJO-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-6-17(5-2)25-20-12-15(7-10-24-20)19-11-16(22(28)29-3)13-21(27-19)26-18-8-9-23-14-18/h7,10-13,17-18,23H,4-6,8-9,14H2,1-3H3,(H,24,25)(H,26,27)/t17?,18-/m1/s1.
What are the key properties of methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate?
methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(hexan-3-ylamino)-4-pyridinyl]-6-[[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 143907895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).